(1S)-1-(2,4-difluorophenyl)ethan-1-amine hydrochloride

• ChemBase编号: 69429
• 分子式: C8H10ClF2N
• 平均质量: 193.6215064
• 单一同位素质量: 193.04698345
• SMILES: [C@H](C)(c1c(cc(cc1)F)F)N.Cl
• Canonical SMILES: Fc1ccc(c(c1)F)[C@@H](N)C.Cl
• InChI: InChI=1S/C8H9F2N.ClH/c1-5(11)7-3-2-6(9)4-8(7)10;/h2-5H,11H2,1H3;1H/t5-;/m0./s1
• InChIKey: BWIGKZOWBCNPTI-JEDNCBNOSA-N

名称和登记号

名称

• IUPAC标准名: (1S)-1-(2,4-difluorophenyl)ethan-1-amine hydrochloride
• IUPAC传统名: (1S)-1-(2,4-difluorophenyl)ethanamine hydrochloride
• 别名: (1S)-1-(2,4-difluorophenyl)ethan-1-amine hydrochloride; (S)-1-(2,4-Difluorophenyl)ethanamine hydrochloride; (R)-2,4-Difluoro-alpha-methylbenzylamine hydrochloride; (1R)-1-(2,4-Difluorophenyl)ethylamine hydrochloride

登记号

• CAS号: 844647-37-6
• MDL号: MFCD11101244
• PubChem SID: 162035155
• PubChem CID: 44828506

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -1.1450577
• LogD (pH = 7.4): 0.031578
• Log P: 1.8009932
• 摩尔折射率: 39.383 cm^3
• 极化性: 14.895008 Å^3
• 极化表面积: 26.02 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 195 - 197°C
• 疏水性(logP): 1.689

安全信息

• 保存注意事项: Corrosive/Harmful; IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%; 95+%