[4-(trifluoromethoxy)phenyl]methanamine

• ChemBase编号: 9195
• 分子式: C8H8F3NO
• 平均质量: 191.1504296
• 单一同位素质量: 191.05579854
• SMILES: c1c(ccc(c1)CN)OC(F)(F)F
• Canonical SMILES: NCc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C8H8F3NO/c9-8(10,11)13-7-3-1-6(5-12)2-4-7/h1-4H,5,12H2
• InChIKey: DBGROTRFYBSUTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-(trifluoromethoxy)phenyl]methanamine
• IUPAC传统名: [4-(trifluoromethoxy)phenyl]methanamine
• 别名: 4-(三氟甲氧基)苄胺; [4-(Trifluoromethoxy)phenyl]methylamine; 4-(Aminomethyl)-alpha,alpha,alpha-trifluoroanisole; 4-(Trifluoromethoxy)benzylamine 97%; 4-(Trifluoromethoxy)benzylamine; 4-(Trifluoromethoxy)benzylamine; p-Trifluoromethoxybenzyl amine; (4-(Trifluoromethoxy)phenyl)methanamine; 1-[4-(trifluoromethoxy)phenyl]methanamine

登记号

• CAS号: 93919-56-3
• EC号: 300-040-1
• MDL号: MFCD00061237
• Beilstein号: 8200624
• PubChem SID: 160972502; 24860885
• PubChem CID: 571846

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.45427892
• LogD (pH = 7.4): 0.5118533
• Log P: 2.5301259
• 摩尔折射率: 37.6017 cm^3
• 极化性: 15.573838 Å^3
• 极化表面积: 35.25 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

• 沸点: 57-59°C/10mm; 57-60 °C/10 mmHg(lit.); 57-60°C/10mm; 57-60°C/10mm
• 闪点: 172.4 °F; 77°C; 77°C(170°F); 78 °C
• 密度: 1.252; 1.252 g/mL at 25 °C(lit.)
• 折射率: 1.452; 1.4520; n20/D 1.452(lit.)
• 疏水性(logP): 2.122

安全信息

• 保存注意事项: Air Sensitive; Corrosive/Air Sensitive/Store under Argon; IRRITANT, CORROSIVE
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C); 刺激性(Irritant) (Xi)
• 联合国危险货物编号: UN2735
• 德国WGK号: 3
• 联合国危险货物等级: 8
• 联合国危险货物包装类别(PG): III
• 危险公开号: 34; 36/37/38
• 安全公开号: 20-23-26-36/37/39-45; 26-36/37/39
• TSCA收录: false; 否
• GHS危险品标识: GHS05; GHS07
• GHS警示词: Warning
• GHS危险声明: H314-H318-H227; H315-H319-H335
• GHS警示性声明: P210-P260-P303+P361+P353-P305+P351+P338-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

产品相关信息

• 纯度: 95%; 97%
• 线性分子式: CF3OC6H4CH2NH2

详细说明

Sigma Aldrich - 340987

包装
1 g in glass bottle
250 mg in glass bottle