(trifluoromethyl)benzene

• ChemBase编号: 94065
• 分子式: C7H5F3
• 平均质量: 146.1098096
• 单一同位素质量: 146.03433482
• SMILES: FC(c1ccccc1)(F)F
• Canonical SMILES: FC(c1ccccc1)(F)F
• InChI: InChI=1S/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H
• InChIKey: GETTZEONDQJALK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (trifluoromethyl)benzene
• IUPAC传统名: (trifluoromethyl)-benzene
• 别名: 三氟甲苯; α,α,α-三氟甲苯 溶液; α,α,α-三氟甲苯; 三氟甲苯; Benzotrifluoride; α,α,α-Trifluorotoluene solution; α,α,α-Trifluorotoluene; BENZOTRIFLUORIDE; trifluoromethylbenzene; alpha,alpha,alpha-Trifluorotoluene; Benzotrifluoride 99%; BTF; (Trifluoromethyl)benzene; Benzotrifluoride; (Trifluoromethyl)benzene

登记号

• CAS号: 98-08-8
• EC号: 214-061-8; 202-635-0
• MDL号: MFCD00000372
• Beilstein号: 1906908
• 默克索引号: 141110
• PubChem SID: 24879222; 24878995; 24882104; 24871925; 162080720; 24867847
• PubChem CID: 7368

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 2.8510942
• LogD (pH = 7.4): 2.8510942
• Log P: 2.8510942
• 摩尔折射率: 32.0317 cm^3
• 极化性: 11.480607 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: -29 °C(lit.); -29°C; -29°C
• 沸点: 100-103 °C; 101-102°C; 101-103°C; 102 °C(lit.)
• 闪点: -11 °C; 12 °C; 12 °F; 12°C; 12.2 °F; 12°C(54°F); 53.6 °F
• 密度: 1.188; 1.19 g/mL at 20 °C(lit.); 1.199
• 折射率: 1.414; 1.4145; n20/D 1.414; n20/D 1.414(lit.)

安全信息

• 保存注意事项: Highly Flammable
• RTECS编号: XT9450000
• 欧盟危险性物质标志: 易燃性(Flammable) (F); 环境危害性(Nature polluting) (N); 有毒(Toxic) (T)
• 联合国危险货物编号: 1114; 1230; 2338; UN2338
• 德国WGK号: 1; 3
• 联合国危险货物等级: 3
• 联合国危险货物包装类别(PG): 2; II
• 危险公开号: 11-51/53; 23/24/25-39/23/24/25; 45-46-11-36/38-48/23/24/25.1-65; 45-46-11-36/38-48/23/24/25-65; R:11-51/53
• 安全公开号: 16-23-61; 36/37-45; 53.1-26-36/37-45-62; 53-45; S:16-23-61
• TSCA收录: 是
• GHS危险品标识: GHS02; GHS06; GHS07; GHS08; GHS09
• GHS警示词: Danger
• GHS危险声明: H225-H304-H315-H319-H340-H350-H372; H225-H411; H225-H411-H401; H301-H311-H331-H370
• GHS警示性声明: P201-P210-P301 + P310-P305 + P351 + P338-P308 + P313-P331; P210-P261-P273; P210-P273; P260-P280-P301 + P310-P311
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1114 3/PG 2; UN 1230 3/PG 2; UN 2338 3/PG 2
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98.0% (GC); ≥99%; ≥99.5% (GC); 95+%; 99%
• 浓度: 0.05% in benzene-d6 (99.6 atom % D); 2000 μg/mL in methanol
• 级别: analytical standard; anhydrous; NMR reference standard; puriss.; purum
• 包装: ampule of 1 mL; ampule of 1000 mg
• 适用性: suitable for 503.1 per US EPA; suitable for 602 per US EPA; suitable for 8020 per US EPA; suitable for 8021 (1987) per US EPA; suitable for 8021A (1990) per US EPA
• NMR tube O.D. × L: 3 mm × 8 in.; 4 mm × 8 in.; 5 mm × 8 in.
• 特征: standard type internal/surrogate
• NMR tube wall thickness: 0.24 mm , ultra-thin wall
• 核磁管外径: 10 mm
• 线性分子式: C6H5CF3

详细说明

MP Biomedicals - 05208575

MP Biomedicals Rare Chemical collection

Apollo Scientific Ltd - PC1190

An alternative solvent to dichloromethane with higher bp and lower toxicity.

Sigma Aldrich - 613185

Features and Benefits
19F 灵敏度

Sigma Aldrich - 612685

Features and Benefits
19F sensitivity

Sigma Aldrich - 733806

Features and Benefits
19F Sensitivity

Sigma Aldrich - T63703

包装
1 kg in glass bottle
500 g in glass bottle

Sigma Aldrich - 736120

Features and Benefits
19F sensitivity

Sigma Aldrich - 12811

Other Notes
替代二氯甲烷用作有机反应的溶剂：毒性低且沸点更高1

Sigma Aldrich - 547948

包装
1, 2 L in Sure/Seal™
100, 12×100 mL in Sure/Seal™

Sigma Aldrich - 551406

Features and Benefits
19F 灵敏度

参考文献

• Non-chlorinated alternative solvent to dichloromethane for a variety of reactions including Swern, Dess-Martin and hydrogen peroxide oxidations, and Lewis acid promoted reactions: J. Org. Chem., 62, 450 (1997).
• Metallation of benzotrifluoride with n-BuLi in diethyl ether is unselective, giving, on quenching with CO₂, a mixture consisting largely of ortho- and meta-trifluoromethyl benzoic acids: J. Am. Chem. Soc., 68, 1658 (1946). Use of the superbasic combination of n-BuLi and KO-t-Bu was found to give regioselective ortho-metallation, leading to high yields of the ortho-acid: Synlett, 747 (1990).