1-fluoro-3-(trifluoromethyl)benzene

• ChemBase编号: 7968
• 分子式: C7H4F4
• 平均质量: 164.1002728
• 单一同位素质量: 164.02491301
• SMILES: c1(cc(ccc1)F)C(F)(F)F
• Canonical SMILES: Fc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C7H4F4/c8-6-3-1-2-5(4-6)7(9,10)11/h1-4H
• InChIKey: GBOWGKOVMBDPJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-fluoro-3-(trifluoromethyl)benzene
• IUPAC传统名: 1-fluoro-3-(trifluoromethyl)benzene
• 别名: α,α,α,3-四氟甲苯; 间氟三氟甲苯; 3-氟三氟甲苯; 1-Fluoro-3-(trifluoromethyl)benzene; 3-Fluoro(trifluoromethyl)benzene; NSC 10315; Trifluoromethyl-3-fluorobenzene; m,α,α,α-Tetrafluorotoluene; m-(Trifluoromethyl)fluorobenzene; m-Fluoro(trifluoromethyl)benzene; m-Fluorobenzotrifluoride; α,α,α,3-Tetrafluorotoluene; 3-Fluorobenzotrifluoride; 3-Fluorobenzotrifluoride; alpha,alpha,alpha,3-Tetrafluorotoluene; 3-Fluorobenzotrifluoride 99%

登记号

• CAS号: 401-80-9
• EC号: 206-933-1
• MDL号: MFCD00000382
• Beilstein号: 2045664
• PubChem SID: 24853124; 160971275
• PubChem CID: 67867

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 2.9937963
• LogD (pH = 7.4): 2.9937963
• Log P: 2.9937963
• 摩尔折射率: 32.2481 cm^3
• 极化性: 11.4038105 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

• 溶解度: Chloroform
• 外观: Clear Colourless Oil
• 沸点: 101-102 °C(lit.); 101-102°C; 101-102°C
• 闪点: 44.6 °F; 7 °C; 7°C; 7°C(44°F)
• 密度: 1.302; 1.302 g/mL at 25 °C(lit.); 1.303
• 折射率: 1.4; 1.4000; 1.4010; n20/D 1.4(lit.)

安全信息

• 保存注意事项: Highly Flammable/Irritant; IRRITANT, FLAMMABLE
• 欧盟危险性物质标志: 易燃性(Flammable) (F); 刺激性(Irritant) (Xi)
• 联合国危险货物编号: 1993; UN1993
• 德国WGK号: 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: 11-36/37/38
• 安全公开号: 16-26-36; 26-37
• TSCA收录: false; 否
• GHS危险品标识: GHS02; GHS07
• GHS警示词: Danger
• GHS危险声明: H225-H315-H319-H335
• GHS警示性声明: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P210-P261-P305 + P351 + P338
• 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 1993 3/PG 2

产品相关信息

• 纯度: 98%; 99%
• 线性分子式: FC6H4CF3

详细说明

Sigma Aldrich - 219371

包装
25 g in glass bottle

Toronto Research Chemicals - F588400

3-Fluorobenzotrifluoride is a fluorniated toluene used in photochemical reactions with aliphatic amines as well as in photocycloaddition reactions.

参考文献

• Gilbert, A. et al.: J. Chem. Soc. Perk. Trans. Org. Bio-Org. Chem., 1, 295 (1981)
• Osselton, E.M. et al.: Rec. Trav. Chim. Pays-Bas, 105, 375 (1981)