1-isocyanato-2-(trifluoromethyl)benzene

• ChemBase编号: 99739
• 分子式: C8H4F3NO
• 平均质量: 187.1186696
• 单一同位素质量: 187.02449841
• SMILES: N(=C=O)c1c(cccc1)C(F)(F)F
• Canonical SMILES: O=C=Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C8H4F3NO/c9-8(10,11)6-3-1-2-4-7(6)12-5-13/h1-4H
• InChIKey: GZWGTVZRRFPVAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-isocyanato-2-(trifluoromethyl)benzene
• IUPAC传统名: 1-isocyanato-2-(trifluoromethyl)benzene
• 别名: 2-(三氟甲基)苯基 异氰酸酯; α,α,α-三氟邻甲苯基异氰酸酯; 2-(三氟甲基)苯基异氰酸酯; 2-(Isocyanato)benzotrifluoride; 2-(Trifluoromethyl)phenyl isocyanate 97%; 2-TRIFLUORO METHYL PHENYL ISOCYANATE; 2-Isocyanatobenzotrifluoride; alpha,alpha,alpha-Trifluoro-o-tolyl isocyanate; α,α,α-Trifluoro-o-tolyl isocyanate; 2-(Trifluoromethyl)phenyl isocyanate

登记号

• CAS号: 2285-12-3
• EC号: 218-925-5
• MDL号: MFCD00002008
• Beilstein号: 977056
• PubChem SID: 162085989; 24849811
• PubChem CID: 16794

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: 13.964407 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: 74-75°C/40mm; 75°C/40mm
• 闪点: 138.2 °F; 58°C; 58°C(136°F); 59 °C
• 密度: 1.238; 1.238 g/mL at 25 °C(lit.)
• 折射率: 1.4755; n20/D 1.4755(lit.)

安全信息

• 保存注意事项: Moisture Sensitive; Toxic/Flammable/Lachrymatory/Keep Cold/Moisture Sensitive
• RTECS编号: NR0201000
• 欧盟危险性物质标志: 有毒(Toxic) (T); 刺激性(Irritant) (Xi)
• 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: 23-36/37/38-42; 36/37/38
• 安全公开号: 23-26-36/37-45; 26-27-36/37/39
• TSCA收录: 否
• GHS危险品标识: GHS02; GHS06; GHS07; GHS08
• GHS警示词: Warning
• GHS危险声明: H226-H315-H319-H335; H330-H315-H319-H335-H334-H226
• GHS警示性声明: P210-P303+P361+P353-P304+P340-P305+P351+P338-P320-P405-P501A; P261-P305 + P351 + P338
• 个人保护装置: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3384 6.1/PG 1

产品相关信息

• 纯度: 97%
• 线性分子式: CF3C6H4NCO

详细说明

MP Biomedicals - 05223091

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 159379

包装
5, 25 g in glass bottle