2-[3,5-bis(trifluoromethyl)phenyl]acetonitrile

• ChemBase编号: 9493
• 分子式: C10H5F6N
• 平均质量: 253.1438192
• 单一同位素质量: 253.03261849
• SMILES: c1(cc(cc(c1)CC#N)C(F)(F)F)C(F)(F)F
• Canonical SMILES: N#CCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C10H5F6N/c11-9(12,13)7-3-6(1-2-17)4-8(5-7)10(14,15)16/h3-5H,1H2
• InChIKey: YXGWYBUKRTYHJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3,5-bis(trifluoromethyl)phenyl]acetonitrile
• IUPAC传统名: 2-[3,5-bis(trifluoromethyl)phenyl]acetonitrile
• 别名: 3,5-双(三氟甲基)苯乙腈; 3,5-二(三氟甲基)苯乙腈; 3,5-Bis(trifluoromethyl)phenylacetonitrile; 3,5-Bis(trifluoromethyl)benzyl cyanide; 5-(Cyanomethyl)-alpha,alpha,alpha,alpha',alpha',alpha'-hexafluoro-m-xylene; 3,5-Bis(trifluoromethyl)phenylacetonitrile 98%; 3,5-Bis(trifluoromethyl)phenylacetonitrile; 3,5-Bis(trifluoromethyl)benzyl cyanide; 2-(3,5-Bis(trifluoromethyl)phenyl)acetonitrile

登记号

• CAS号: 85068-32-2
• EC号: 285-294-0
• MDL号: MFCD00009904
• Beilstein号: 6810362
• PubChem SID: 160972800; 24855971
• PubChem CID: 603657

理论计算性质

• Acid pKa: 13.1796465
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.42464
• LogD (pH = 7.4): 3.4246392
• Log P: 3.42464
• 摩尔折射率: 48.2923 cm^3
• 极化性: 16.65465 Å^3
• 极化表面积: 23.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 闪点: >110°C; >110°C(230°F); 113 °C; 235.4 °F
• 密度: 1.42; 1.42 g/mL at 25 °C(lit.); 1.420
• 折射率: 1.4234; n20/D 1.4234(lit.)

安全信息

• 保存注意事项: IRRITANT; Toxic/Harmful/Irritant
• 欧盟危险性物质标志: X; 有害性(Harmful) (Xn)
• 联合国危险货物编号: UN3276
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): III
• 危险公开号: 20/21/22; 20/21/22-36/37/38
• 安全公开号: 26-37/39; 36/37
• TSCA收录: false; 否
• GHS危险品标识: GHS06; GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H312-H315-H319-H332-H335; H331-H302-H312
• GHS警示性声明: P261-P280-P302+P352-P321-P405-P501A; P261-P280-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

产品相关信息

• 纯度: 95+%; 97%; 98%
• 线性分子式: (CF3)2C6H3CH2CN

详细说明

Sigma Aldrich - 263427

包装
5 g in glass bottle