01
反応 #4149685
反応式
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関連文献 (1)
openreactiondata ↗doi:10.1039/C8SC04228D
反応条件: temp:0.00; pressure:0.00; stir:
ソース ID: ord-0112905da16f4581826db13c9e9586172D 化学構造データベース ID 17776703
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SMILES
CC1=CC(=C(C(=C1)F)F)F——
製品情報
1,2,3-trifluoro-5-methylbenzene
1,2,3-trifluoro-5-methylbenzene (CAS 284463-96-3) product identity, structure identifiers and related reaction data for chemical intermediate research and sourcing review.
CAS番号284463-96-3
データベース ID17776703
分子式—
更新日2023-01-08
想定用途
想定用途
専門的研究・工業用途限定
データベース ID 17776703
計算物性
精密質量—
XLogP—
トポロジカル極性表面積—
水素結合供与体—
水素結合受容体—
回転可能結合—
- IUPAC 名
- —
- InChIKey
- —
- SMILES
- CC1=CC(=C(C(=C1)F)F)F
- InChI
- —
安全上の注意
安全性と注記
For professional research and industrial use only. Review the supplier safety data sheet before handling.
合成データ
関連反応
12 反応 · 12 文献
02
反応 #3762348
反応式
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関連文献 (1)
openreactiondata ↗doi:10.6084/m9.figshare.5104873.v1; patent:US08101799B2
反応条件: temp:0.00; pressure:0.00; stir:; See reaction.notes.procedure_details.
実験手順: 1,2,3-Trifluoro-5-methylbenzene (40 mmol) was added to conc. H2SO4 (50 ml) at 0-5° C. Then the reaction mixture was slowly treated with conc. HNO3 (3.39 ml, 48.44 mmol, 90%) while maintaining the internal temperature below 20° C. The reaction mixture was stirred at room temperature for 16 h and poured onto ice (300 g) and the oily layer was extracted with CH2Cl2 (2×125 ml). The organic layer was washed with water (2×200 ml), brine (200 ml) and dried (MgSO4) and evaporated to obtain the crude product which was purified over flash silica gel chromatography to obtain the title product (6.5 g, 85%). 1H-NMR (300 MHz, CDCl3): δ 6.96 (septet, 1H), 2.39 (s, 3H). 19FNMR (CDCl3): δ −128.18, −141.50, −159.05. while maintaining the internal temperature below 20° C poured onto ice (300 g) the oily layer was extracted with CH2Cl2 (2×125 ml) The organic layer was washed with water (2×200 ml), brine (200 ml) dried (MgSO4) evaporated to obtain the crude product which was purified over flash silica gel chromatography
ソース ID: ord-ef6679938b5c438391d5f93f7de26a5803
反応 #3636132
反応式
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関連文献 (1)
openreactiondata ↗doi:10.1039/C8SC04228D
反応条件: temp:0.00; pressure:0.00; stir:
ソース ID: ord-0112905da16f4581826db13c9e95861704
反応 #3527105
反応式
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関連文献 (1)
openreactiondata ↗doi:10.6084/m9.figshare.5104873.v1; patent:US08648116B2
反応条件: temp:0.00; pressure:0.00; stir:; See reaction.notes.procedure_details.
実験手順: 1,2,3-Trifluoro-5-methylbenzene (40 mmol) was added to conc. H2SO4 (50 ml) at 0-5° C. Then the reaction mixture was slowly treated with cone. HNO3 (3.39 ml, 48.44 mmol, 90%) while maintaining the internal temperature below 20° C. The reaction mixture was stirred at room temperature for 16 h and poured onto ice (300 g) and the oily layer was extracted with CH2Cl2 (2×125 ml). The organic layer was washed with water (2×200 ml), brine (200 ml) and dried (MgSO4) and evaporated to obtain the crude product which was purified over flash silica gel chromatography to obtain the title product (6.5 g, 85%). 1H-NMR (300 MHz, CDCl3): δ 6.96 (septet, 1H), 2.39 (s, 3H). 19FNMR (CDCl3): δ −128.18, −141.50, −159.05. Then the reaction mixture was slowly treated with cone poured onto ice (300 g) the oily layer was extracted with CH2Cl2 (2×125 ml) The organic layer was washed with water (2×200 ml), brine (200 ml) dried (MgSO4) evaporated to obtain the crude product which was purified over flash silica gel chromatography
ソース ID: ord-74a5fb5bb01245bbb47f1e85f9104d4805
反応 #3527104
反応式
表示可能な構造データがありません
+表示可能な構造データがありません
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表示可能な構造データがありません
関連文献 (1)
openreactiondata ↗doi:10.6084/m9.figshare.5104873.v1; patent:US08648116B2
反応条件: temp:0.00; pressure:0.00; stir:; See reaction.notes.procedure_details.
実験手順: 1,2,3-Trifluoro-5-methylbenzene (40 mmol) was added to conc. H2SO4 (50 ml) at 0-5° C. Then the reaction mixture was slowly treated with cone. HNO3 (3.39 ml, 48.44 mmol, 90%) while maintaining the internal temperature below 20° C. The reaction mixture was stirred at room temperature for 16 h and poured onto ice (300 g) and the oily layer was extracted with CH2Cl2 (2×125 ml). The organic layer was washed with water (2×200 ml), brine (200 ml) and dried (MgSO4) and evaporated to obtain the crude product which was purified over flash silica gel chromatography to obtain the title product (6.5 g, 85%). 1H-NMR (300 MHz, CDCl3): δ 6.96 (septet, 1H), 2.39 (s, 3H). 19FNMR (CDCl3): δ −128.18, −141.50, −159.05. Then the reaction mixture was slowly treated with cone poured onto ice (300 g) the oily layer was extracted with CH2Cl2 (2×125 ml) The organic layer was washed with water (2×200 ml), brine (200 ml) dried (MgSO4) evaporated to obtain the crude product which was purified over flash silica gel chromatography
ソース ID: ord-74a5fb5bb01245bbb47f1e85f9104d4806
反応 #2807071
反応式
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関連文献 (1)
openreactiondata ↗doi:10.6084/m9.figshare.5104873.v1; patent:US08101799B2
反応条件: temp:0.00; pressure:0.00; stir:; See reaction.notes.procedure_details.
実験手順: 1,2,3-Trifluoro-5-methylbenzene (40 mmol) was added to conc. H2SO4 (50 ml) at 0-5° C. Then the reaction mixture was slowly treated with conc. HNO3 (3.39 ml, 48.44 mmol, 90%) while maintaining the internal temperature below 20° C. The reaction mixture was stirred at room temperature for 16 h and poured onto ice (300 g) and the oily layer was extracted with CH2Cl2 (2×125 ml). The organic layer was washed with water (2×200 ml), brine (200 ml) and dried (MgSO4) and evaporated to obtain the crude product which was purified over flash silica gel chromatography to obtain the title product (6.5 g, 85%). 1H-NMR (300 MHz, CDCl3): δ 6.96 (septet, 1H), 2.39 (s, 3H). 19FNMR (CDCl3): δ −128.18, −141.50, −159.05. while maintaining the internal temperature below 20° C poured onto ice (300 g) the oily layer was extracted with CH2Cl2 (2×125 ml) The organic layer was washed with water (2×200 ml), brine (200 ml) dried (MgSO4) evaporated to obtain the crude product which was purified over flash silica gel chromatography
ソース ID: ord-ef6679938b5c438391d5f93f7de26a5807
反応 #2615785
反応式
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関連文献 (1)
openreactiondata ↗doi:10.6084/m9.figshare.5104873.v1; patent:US08648116B2
反応条件: temp:0.00; pressure:0.00; stir:; See reaction.notes.procedure_details.
実験手順: 1,2,3-Trifluoro-5-methylbenzene (40 mmol) was added to conc. H2SO4 (50 ml) at 0-5° C. Then the reaction mixture was slowly treated with cone. HNO3 (3.39 ml, 48.44 mmol, 90%) while maintaining the internal temperature below 20° C. The reaction mixture was stirred at room temperature for 16 h and poured onto ice (300 g) and the oily layer was extracted with CH2Cl2 (2×125 ml). The organic layer was washed with water (2×200 ml), brine (200 ml) and dried (MgSO4) and evaporated to obtain the crude product which was purified over flash silica gel chromatography to obtain the title product (6.5 g, 85%). 1H-NMR (300 MHz, CDCl3): δ 6.96 (septet, 1H), 2.39 (s, 3H). 19FNMR (CDCl3): δ −128.18, −141.50, −159.05. Then the reaction mixture was slowly treated with cone poured onto ice (300 g) the oily layer was extracted with CH2Cl2 (2×125 ml) The organic layer was washed with water (2×200 ml), brine (200 ml) dried (MgSO4) evaporated to obtain the crude product which was purified over flash silica gel chromatography
ソース ID: ord-74a5fb5bb01245bbb47f1e85f9104d4808
反応 #2191841
反応式
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関連文献 (1)
openreactiondata ↗doi:10.6084/m9.figshare.5104873.v1; patent:US08808742B2
反応条件: temp:0.00; pressure:0.00; stir:; See reaction.notes.procedure_details.
実験手順: 1,2,3-Trifluoro-5-methylbenzene (40 mmol) was added to conc. H2SO4 (50 ml) at 0-5° C. Then the reaction mixture was slowly treated with conc. HNO3 (3.39 ml, 48.44 mmol, 90%) while maintaining the internal temperature below 20° C. The reaction mixture was stirred at room temperature for 16 h and poured onto ice (300 g) and the oily layer was extracted with CH2Cl2 (2×125 ml). The organic layer was washed with water (2×200 ml), brine (200 ml) and dried (MgSO4) and evaporated to obtain the crude product which was purified over flash silica gel chromatography to obtain the title product (6.5 g, 85%). 1H-NMR (300 MHz, CDCl3): δ 6.96 (septet, 1H), 2.39 (s, 3H). 19FNMR (CDCl3): δ−128.18, −141.50, −159.05. while maintaining the internal temperature below 20° C poured onto ice (300 g) the oily layer was extracted with CH2Cl2 (2×125 ml) The organic layer was washed with water (2×200 ml), brine (200 ml) dried (MgSO4) evaporated to obtain the crude product which was purified over flash silica gel chromatography
ソース ID: ord-8fd18f2a2cbb42c5bea2bed7b62789a309
反応 #2191842
反応式
表示可能な構造データがありません
+表示可能な構造データがありません
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表示可能な構造データがありません
関連文献 (1)
openreactiondata ↗doi:10.6084/m9.figshare.5104873.v1; patent:US08808742B2
反応条件: temp:0.00; pressure:0.00; stir:; See reaction.notes.procedure_details.
実験手順: 1,2,3-Trifluoro-5-methylbenzene (40 mmol) was added to conc. H2SO4 (50 ml) at 0-5° C. Then the reaction mixture was slowly treated with conc. HNO3 (3.39 ml, 48.44 mmol, 90%) while maintaining the internal temperature below 20° C. The reaction mixture was stirred at room temperature for 16 h and poured onto ice (300 g) and the oily layer was extracted with CH2Cl2 (2×125 ml). The organic layer was washed with water (2×200 ml), brine (200 ml) and dried (MgSO4) and evaporated to obtain the crude product which was purified over flash silica gel chromatography to obtain the title product (6.5 g, 85%). 1H-NMR (300 MHz, CDCl3): δ 6.96 (septet, 1H), 2.39 (s, 3H). 19FNMR (CDCl3): δ−128.18, −141.50, −159.05. while maintaining the internal temperature below 20° C poured onto ice (300 g) the oily layer was extracted with CH2Cl2 (2×125 ml) The organic layer was washed with water (2×200 ml), brine (200 ml) dried (MgSO4) evaporated to obtain the crude product which was purified over flash silica gel chromatography
ソース ID: ord-8fd18f2a2cbb42c5bea2bed7b62789a310
反応 #2113688
反応式
表示可能な構造データがありません
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表示可能な構造データがありません
関連文献 (1)
openreactiondata ↗doi:10.6084/m9.figshare.5104873.v1; patent:US07759518B2
反応条件: temp:0.00; pressure:0.00; stir:; See reaction.notes.procedure_details.
実験手順: 1,2,3-Trifluoro-5-methylbenzene (40 mmol) was added to conc. H2SO4 (50 ml) at 0-5° C. Then the reaction mixture was slowly treated with conc. HNO3 (3.39 ml, 48.44 mmol, 90%) while maintaining the internal temperature below 20° C. The reaction mixture was stirred at room temperature for 16 h and poured onto ice (300 g) and the oily layer was extracted with CH2Cl2 (2×125 ml). The organic layer was washed with water (2×200 ml), brine (200 ml) and dried (MgSO4) and evaporated to obtain the crude product which was purified over flash silica gel chromatography to obtain the title product (6.5 g, 85%). 1H-NMR (300 MHz, CDCl3): δ 6.96 (septet, 1H), 2.39 (s, 3H). 19FNMR (CDCl3): δ −128.18, −141.50, −159.05. while maintaining the internal temperature below 20° C poured onto ice (300 g) the oily layer was extracted with CH2Cl2 (2×125 ml) The organic layer was washed with water (2×200 ml), brine (200 ml) dried (MgSO4) evaporated to obtain the crude product which was purified over flash silica gel chromatography
ソース ID: ord-3985cf0dd6374b52bd2217be380eeca911
反応 #2113689
反応式
表示可能な構造データがありません
+表示可能な構造データがありません
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表示可能な構造データがありません
関連文献 (1)
openreactiondata ↗doi:10.6084/m9.figshare.5104873.v1; patent:US07759518B2
反応条件: temp:0.00; pressure:0.00; stir:; See reaction.notes.procedure_details.
実験手順: 1,2,3-Trifluoro-5-methylbenzene (40 mmol) was added to conc. H2SO4 (50 ml) at 0-5° C. Then the reaction mixture was slowly treated with conc. HNO3 (3.39 ml, 48.44 mmol, 90%) while maintaining the internal temperature below 20° C. The reaction mixture was stirred at room temperature for 16 h and poured onto ice (300 g) and the oily layer was extracted with CH2Cl2 (2×125 ml). The organic layer was washed with water (2×200 ml), brine (200 ml) and dried (MgSO4) and evaporated to obtain the crude product which was purified over flash silica gel chromatography to obtain the title product (6.5 g, 85%). 1H-NMR (300 MHz, CDCl3): δ 6.96 (septet, 1H), 2.39 (s, 3H). 19FNMR (CDCl3): δ −128.18, −141.50, −159.05. while maintaining the internal temperature below 20° C poured onto ice (300 g) the oily layer was extracted with CH2Cl2 (2×125 ml) The organic layer was washed with water (2×200 ml), brine (200 ml) dried (MgSO4) evaporated to obtain the crude product which was purified over flash silica gel chromatography
ソース ID: ord-3985cf0dd6374b52bd2217be380eeca912
反応 #1542548
反応式
表示可能な構造データがありません
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関連文献 (1)
openreactiondata ↗doi:10.6084/m9.figshare.5104873.v1; patent:US08829052B2
反応条件: temp:0.00; pressure:0.00; stir:; See reaction.notes.procedure_details.
実験手順: 1,2,3-Trifluoro-5-methylbenzene (40 mmol) was added to conc. H2SO4 (50 ml) at 0-5° C. Then the reaction mixture was slowly treated with conc. HNO3 (3.39 ml, 48.44 mmol, 90%) while maintaining the internal temperature below 20° C. The reaction mixture was stirred at room temperature for 16 h and poured onto ice (300 g) and the oily layer was extracted with CH2Cl2 (2×125 ml). The organic layer was washed with water (2×200 ml), brine (200 ml) and dried (MgSO4) and evaporated to obtain the crude product which was purified over flash silica gel chromatography to obtain the title product (6.5 g, 85%). 1H-NMR (300 MHz, CDCl3): δ 6.96 (septet, 1H), 2.39 (s, 3H). 19FNMR (CDCl3): δ −128.18, −141.50, −159.05. while maintaining the internal temperature below 20° C poured onto ice (300 g) the oily layer was extracted with CH2Cl2 (2×125 ml) The organic layer was washed with water (2×200 ml), brine (200 ml) dried (MgSO4) evaporated to obtain the crude product which was purified over flash silica gel chromatography
ソース ID: ord-855fb0cdcc5b4f2fb2ccbec040925199PubChem References
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CAS 284463-96-31,2,3-trifluoro-5-methylbenzene
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