(1S)-1-(4-methylphenyl)ethan-1-amine

• ChemBase编号: 86596
• 分子式: C9H13N
• 平均质量: 135.20622
• 单一同位素质量: 135.10479942
• SMILES: N[C@H](c1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H](N)C
• InChI: InChI=1S/C9H13N/c1-7-3-5-9(6-4-7)8(2)10/h3-6,8H,10H2,1-2H3/t8-/m0/s1
• InChIKey: UZDDXUMOXKDXNE-QMMMGPOBSA-N

名称和登记号

名称

• IUPAC标准名: (1S)-1-(4-methylphenyl)ethan-1-amine
• IUPAC传统名: (1S)-1-(4-methylphenyl)ethanamine
• 别名: (S)-1-(4-甲基苯基)乙胺; (S)-(-)-1-(4-甲苯基)乙胺; (S)-(-)-alpha,4-Dimethylbenzylamine; (1S)-(-)-1-(4-Methylphenyl)ethylamine; (S)-(-)-α,4-Dimethylbenzylamine; (S)-alpha,p-Dimethylbenzylamine; (S)-(-)-1-(4-Methylphenyl)ethylamine

登记号

• CAS号: 27298-98-2
• MDL号: MFCD00145246
• Beilstein号: 2411644; 2422644
• PubChem SID: 24865303; 162073712
• PubChem CID: 7015759

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -0.97978616
• LogD (pH = 7.4): -0.25934198
• Log P: 2.0290108
• 摩尔折射率: 43.9914 cm^3
• 极化性: 17.361088 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: <-20°C
• 沸点: 204°C; 204°C; 205 °C(lit.)
• 闪点: 179.6 °F; 82 °C; 82°C; 82°C(179°F)
• 密度: 0.919 g/mL at 25 °C(lit.); 0.94; 0.940
• 折射率: 1.5215; n20/D 1.521(lit.)
• 比旋光度: [α]20/D -37°, neat

安全信息

• 保存注意事项: Air Sensitive; Harmful/Corrosive/Air Sensitive/Store under Argon
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C); X
• 联合国危险货物编号: 2619; 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): 2; III
• 危险公开号: 20/21/22-34; 21/22-34
• 安全公开号: 16-26-27-36/37/39-45; 26-36/37/39-45
• TSCA收录: 否
• GHS危险品标识: GHS05; GHS07
• GHS警示词: Danger
• GHS危险声明: H302-H312-H314-H332; H314-H318-H302-H312-H227
• GHS警示性声明: P280-P305 + P351 + P338-P310; P280-P305+P351+P338-P309-P310
• 个人保护装置: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2619 8/PG 2

产品相关信息

• 纯度: 98%; 99%; ChiPros 98%, ee 99+%
• 级别: produced by BASF
• 光学纯度: ee: 98% (GLC); enantiomeric excess: ≥98.5%
• 线性分子式: CH3C6H4CH(CH3)NH2

详细说明

Sigma Aldrich - 405256

包装
1 g in glass bottle

Sigma Aldrich - 726591

包装
5, 25 g in glass bottle
法律信息
ChiPros is a registered trademark of BASF SE