1-methyl-2-(trifluoromethyl)benzene

• ChemBase编号: 7967
• 分子式: C8H7F3
• 平均质量: 160.1363896
• 单一同位素质量: 160.04998488
• SMILES: c1ccc(c(c1)C(F)(F)F)C
• Canonical SMILES: Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C8H7F3/c1-6-4-2-3-5-7(6)8(9,10)11/h2-5H,1H3
• InChIKey: DVFVNJHIVAPTMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-(trifluoromethyl)benzene
• IUPAC传统名: 1-methyl-2-(trifluoromethyl)benzene
• 别名: 2-甲基三氟甲苯; 2-Methylbenzotrifluoride; 2-(Trifluoromethyl)toluene; 2-Methylbenzotrifluoride 97%; 1-Methyl-2-(trifluoromethyl)benzene; α,α,α-Trifluoro-o-xylene; 2-Methyl-1-(trifluoromethyl)benzene; o-(Trifluoromethyl)toluene; 2-(Trifluoromethyl)toluene; alpha,alpha,alpha-Trifluoro-o-xylene; 2-Methylbenzotrifluoride; 1-Methyl-2-(trifluoromethyl)benzene

登记号

• CAS号: 13630-19-8; 13630-19-8
• EC号: 000-000-0
• MDL号: MFCD00153204
• Beilstein号: 1940501
• PubChem SID: 160971274
• PubChem CID: 2775324

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 3.3645158
• LogD (pH = 7.4): 3.3645158
• Log P: 3.3645158
• 摩尔折射率: 37.0729 cm^3
• 极化性: 13.205898 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

• 沸点: 125-126°C; 125-126°C
• 密度: 1.174
• 折射率: 1.435; 1.4350

安全信息

• 保存注意事项: Irritant; IRRITANT, FLAMMABLE
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 联合国危险货物编号: UN1993
• 联合国危险货物等级: 3
• 联合国危险货物包装类别(PG): III
• 危险公开号: 10-36/37/38
• 安全公开号: 26-37-60
• TSCA收录: false; 否
• GHS危险品标识: GHS02; GHS07
• GHS危险声明: H226-H315-H319-H335
• GHS警示性声明: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A

产品相关信息

• 纯度: 97%

详细说明

Toronto Research Chemicals - T791880

Used for preparation of benzotrifluoride compounds.

参考文献

• Fuchibe, K., et al.: Chem. Lett., 36, 24 (2007)
• Douvris, C., et al.: Science, 321, 1188 (2007)