1-isocyanato-3-(trifluoromethyl)benzene

• ChemBase编号: 35902
• 分子式: C8H4F3NO
• 平均质量: 187.1186696
• 单一同位素质量: 187.02449841
• SMILES: C(c1cc(N=C=O)ccc1)(F)(F)F
• Canonical SMILES: O=C=Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C8H4F3NO/c9-8(10,11)6-2-1-3-7(4-6)12-5-13/h1-4H
• InChIKey: SXJYSIBLFGQAND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-isocyanato-3-(trifluoromethyl)benzene
• IUPAC传统名: 1-isocyanato-3-(trifluoromethyl)benzene
• 别名: α,α,α-三氟间甲苯基异氰酸酯; 3-(三氟甲基)异氰酸苯酯; 3-(三氟甲基)苯基异氰酸苯酯; 3-Isocyanatobenzotrifluoride; 3-(Trifluoromethyl)phenyl isocyanate; 1-Isocyanato-3-(trifluoromethyl)benzene; α,α,α-Trifluoro-m-tolyl isocyanate; 3-(Trifluoromethyl)phenyl isocyanate; alpha,alpha,alpha-Trifluoro-m-tolyl isocyanate; 3-TRIFLUOROMETHYLPHENYL ISOCYANATE

登记号

• CAS号: 329-01-1
• EC号: 206-341-3
• MDL号: MFCD00002020
• Beilstein号: 744880
• PubChem SID: 160999209; 24849812; 24889570
• PubChem CID: 9483

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.76065
• LogD (pH = 7.4): 2.76065
• Log P: 2.76065
• 摩尔折射率: 41.1037 cm^3
• 极化性: 13.963356 Å^3
• 极化表面积: 29.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 53-54°C/11mm; 53-54°C/11mm; 54 °C/11 mmHg(lit.)
• 闪点: 136.4 °F; 58 °C; 58°C; 58°C(136°F)
• 密度: 1.336; 1.359; 1.359 g/mL at 25 °C(lit.); 1.36 g/ml
• 折射率: 1.4685; 1.47; n20/D 1.467; n20/D 1.467(lit.)
• 蒸汽压: 2.44 psi ( 20 °C)
• 分配系数: 2.14

安全信息

• 保存注意事项: IRRITANT; Moisture Sensitive; Toxic/Flammable/Lachrymatory/Keep Cold/Moisture Sensitive
• RTECS编号: NR0200000
• 欧盟危险性物质标志: 有毒(Toxic) (T); 剧毒(Highly toxic) (T+); 有害性(Harmful) (Xn)
• 联合国危险货物编号: 3384; UN2285
• 德国WGK号: 2
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 1; II
• 危险公开号: 20/22-37/38-42; 22-23-36/37/38-42; 22-26-37/38-42
• 安全公开号: 23-26-36/37/39-45; 23-28; 23-28-36/37-45
• TSCA收录: false; 是
• GHS危险品标识: GHS02; GHS06; GHS07; GHS08
• GHS警示词: Danger
• GHS危险声明: H226-H302 + H332-H315-H317-H334-H335; H226-H302-H315-H317-H330-H334-H335; H301-H330-H315-H319-H335-H334-H226
• GHS警示性声明: P210-P301+P310-P303+P361+P353-P304+P340-P305+P351+P338-P320-P330-P405-P501A; P260-P280-P284-P310; P261-P280-P342 + 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 3384 6.1/PG 1
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥95% (GC); 95%; 97%; 98%
• 级别: technical
• 线性分子式: CF3C6H4NCO

详细说明

MP Biomedicals - 02157042

1 ml = approx. 1.36 g

Sigma Aldrich - 159387

包装
5, 25 g in glass bottle

Sigma Aldrich - 91870

Other Notes
赖氨酸残基改性试剂1