(2-nitrophenyl)methanamine hydrochloride

• ChemBase编号: 151689
• 分子式: C7H9ClN2O2
• 平均质量: 188.61156
• 单一同位素质量: 188.03525522
• SMILES: c1ccc(c(c1)CN)[N+](=O)[O-].Cl
• Canonical SMILES: NCc1ccccc1[N+](=O)[O-].Cl
• InChI: InChI=1S/C7H8N2O2.ClH/c8-5-6-3-1-2-4-7(6)9(10)11;/h1-4H,5,8H2;1H
• InChIKey: BASJTVIZZDEQBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-nitrophenyl)methanamine hydrochloride
• IUPAC传统名: (2-nitrophenyl)methanamine hydrochloride
• 别名: 2-硝基苯甲基胺 盐酸盐; 2-硝基苯甲胺 盐酸盐; (2-nitrophenyl)methanamine hydrochloride; 2-Nitrobenzenemethanamine hydrochloride; 2-Nitrobenzylamine hydrochloride

登记号

• CAS号: 24835-08-3
• MDL号: MFCD00136280
• PubChem SID: 24853535; 162245839
• PubChem CID: 12235442

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7952238
• LogD (pH = 7.4): -0.33831522
• Log P: 1.0389985
• 摩尔折射率: 40.8519 cm^3
• 极化性: 15.559659 Å^3
• 极化表面积: 69.16 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

• 熔点: 247 °C (dec.)(lit.); 249 - 251°C; 250°C dec.
• 疏水性(logP): 0.757

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36; 26-37-60
• TSCA收录: 否
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 95%; 95+%; 98%
• 线性分子式: O2NC6H4CH2NH2 · HCl

详细说明

Sigma Aldrich - 225967

包装
5 g in glass bottle
Application
Reactant involved in synthesis of:
• Tetrahydroisoquinolines via Heck-aza-Michael reactions1
• Aminomethylphenylamine scaffolds for factor Xa inhibition2
• Squaryliamides for mannosyltransferase inhibition3
• Fluorescent two-photon absorption benzothiadiazole dyes4