[2-chloro-5-(trifluoromethyl)phenyl]methanamine

• ChemBase编号: 7574
• 分子式: C8H7ClF3N
• 平均质量: 209.5960896
• 单一同位素质量: 209.02191157
• SMILES: c1(ccc(c(c1)CN)Cl)C(F)(F)F
• Canonical SMILES: NCc1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C8H7ClF3N/c9-7-2-1-6(8(10,11)12)3-5(7)4-13/h1-3H,4,13H2
• InChIKey: XOCMZYUQWVACMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-chloro-5-(trifluoromethyl)phenyl]methanamine
• IUPAC传统名: [2-chloro-5-(trifluoromethyl)phenyl]methanamine
• 别名: 2-氯-5-(三氟甲基)苯甲基胺; 2-氯-5-(三氟甲基)苄胺; 2-Chloro-5-trifluoromethylbenzyl amine; 3-(Aminomethyl)-4-chlorobenzotrifluoride, [2-Chloro-5-(trifluoromethyl)phenyl]methylamine; 2-Chloro-5-(trifluoromethyl)benzylamine 98%; 2-Chloro-5-(trifluoromethyl)benzylamine; 2-Chloro-5-(trifluoromethyl)benzylamine

登记号

• CAS号: 15996-78-8
• MDL号: MFCD00190123
• Beilstein号: 2835666
• PubChem SID: 160970881; 24883246
• PubChem CID: 2736682

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -0.3469526
• LogD (pH = 7.4): 0.89724135
• Log P: 2.5809073
• 摩尔折射率: 45.3099 cm^3
• 极化性: 16.77844 Å^3
• 极化表面积: 26.02 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: 90-94°C/13mm; 90-94°C/13mm
• 闪点: 100°C; 100°C(212°F); 103 °C; 217.4 °F
• 密度: 1.33; 1.330; 1.338 g/mL at 25 °C
• 折射率: 1.489; 1.4890; n20/D 1.489

安全信息

• 保存注意事项: Air Sensitive; CORROSIVE; Corrosive/Harmful/Air Sensitive/Store under Argon
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C); 有毒(Toxic) (T)
• 联合国危险货物编号: 2810; UN2735
• 德国WGK号: 3
• 联合国危险货物等级: 6.1; 8
• 联合国危险货物包装类别(PG): 3; III
• 危险公开号: 25-36/38-43; 34
• 安全公开号: 26-36/37/39-45; 26-36/37-45
• TSCA收录: false; 否
• GHS危险品标识: GHS05; GHS06
• GHS警示词: Danger
• GHS危险声明: H301-H315-H317-H319; H314-H318
• GHS警示性声明: P280-P301 + P310-P305 + P351 + P338; P280-P305+P351+P338-P309-P310
• 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 2810 6.1/PG 3

产品相关信息

• 纯度: 97%
• 线性分子式: F3CC6H3(Cl)CH2NH2

详细说明

Sigma Aldrich - 643041

包装
1, 5 g in glass bottle