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

• ChemBase编号: 69411
• 分子式: C9H13NO
• 平均质量: 151.20562
• 单一同位素质量: 151.09971404
• SMILES: N[C@@H](C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H](N)C
• InChI: InChI=1S/C9H13NO/c1-7(10)8-3-5-9(11-2)6-4-8/h3-7H,10H2,1-2H3/t7-/m0/s1
• InChIKey: JTDGKQNNPKXKII-ZETCQYMHSA-N

名称和登记号

名称

• IUPAC标准名: (1S)-1-(4-methoxyphenyl)ethan-1-amine
• IUPAC传统名: (1S)-1-(4-methoxyphenyl)ethanamine
• 别名: (S)-(-)-1-(4-甲氧基苯基)乙胺; (S)-(-)-4-甲氧基-α-甲基苄胺; (S)-(-)-1-(4-甲氧苯基)乙胺; (S)-(-)-1-(4-Methoxyphenyl)ethylamine; (S)-(-)-4-Methoxy-α-methylbenzylamine; (S)-1-(4-Methoxyphenyl)ethanamine; (S)-p-Methoxy-alpha-methylbenzylamine; (S)-(-)-1-(4-Methoxyphenyl)ethylamine; (S)-(-)-1-(4-Methoxyphenyl)ethylamine; (R)-4-Methoxy-alpha-methylbenzylamine; (1R)-1-(4-Methoxyphenyl)ethylamine

登记号

• CAS号: 22038-86-4; 41851-59-6
• MDL号: MFCD00671660
• Beilstein号: 3196456
• PubChem SID: 24851027; 24890213; 162035137
• PubChem CID: 793467

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.6481385
• LogD (pH = 7.4): -0.89107513
• Log P: 1.357918
• 摩尔折射率: 45.4134 cm^3
• 极化性: 18.066288 Å^3
• 极化表面积: 35.25 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: <-20°C
• 沸点: 65°C/0.38mm
• 密度: 1.020; 1.024; 1.024 g/mL at 20 °C(lit.)
• 折射率: 1.5330; n20/D 1.533
• 比旋光度: [α]20/D -32±2°, neat; -34 (neat)

安全信息

• 保存注意事项: Air Sensitive; Corrosive/Air Sensitive/Store under Argon; IRRITANT
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C); X
• 联合国危险货物编号: 2735; 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): 3; III
• 危险公开号: 22-34; 34
• 安全公开号: 26-36/37/39-45
• TSCA收录: false; 否
• GHS危险品标识: GHS05; GHS07
• GHS警示词: Danger
• GHS危险声明: H314; H314-H302
• 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 2735 8/PG 3

产品相关信息

• 纯度: ≥98.0% (sum of enantiomers, GC); ≥98.5% (GC); 95+%; 98%; 99%; ChiPros 99+%, ee 98%
• 级别: produced by BASF
• 光学纯度: enantiomeric excess: ≥98.5%; enantiomeric ratio: ≥97.5:2.5 (GC)
• Empirical Formula (Hill Notation): C9H13NO

详细说明

Sigma Aldrich - 95889

包装
5, 25 g in glass bottle

Sigma Aldrich - 726656

包装
25, 100 g in glass bottle
法律信息
ChiPros is a registered trademark of BASF SE