benzyl[(1S)-1-phenylethyl]amine

• ChemBase编号: 69392
• 分子式: C15H17N
• 平均质量: 211.30218
• 单一同位素质量: 211.13609955
• SMILES: N([C@@H](C)c1ccccc1)Cc1ccccc1
• Canonical SMILES: C[C@@H](c1ccccc1)NCc1ccccc1
• InChI: InChI=1S/C15H17N/c1-13(15-10-6-3-7-11-15)16-12-14-8-4-2-5-9-14/h2-11,13,16H,12H2,1H3/t13-/m0/s1
• InChIKey: ZYZHMSJNPCYUTB-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: benzyl[(1S)-1-phenylethyl]amine
• IUPAC传统名: benzyl[(1S)-1-phenylethyl]amine
• 别名: (S)-(-)-N-苄基-1-苯基-乙胺; (S)-(-)-N-(1-苯乙基)苄胺; (S)-(-)-N-苄基-α-苯乙胺; (S)-(-)-N-苄基-α-甲基苄胺; L-(-)-N-Benzyl-alpha-methylbenzylamine; (S)-(-)-N-Benzyl-1-phenylethylamine; (S)-(-)-N-(1-Phenylethyl)benzylamine; (S)-(-)-N-Benzyl-α-phenylethylamine; (S)-(-)-N-Benzyl-α-methylbenzylamine; S-(-)-N-Benzyl-1-phenylethylamine

登记号

• CAS号: 17480-69-2
• MDL号: MFCD00066325
• Beilstein号: 3650264
• PubChem SID: 162035118; 24866762
• PubChem CID: 1268085

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 0.55898386
• LogD (pH = 7.4): 1.8762265
• Log P: 3.6726427
• 摩尔折射率: 68.3374 cm^3
• 极化性: 27.088657 Å^3
• 极化表面积: 12.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 171 °C/15 mmHg(lit.); 171°C/15mm
• 闪点: >110°C(230°F); 113 °C; 235.4 °F
• 密度: 1.01 g/mL at 25 °C(lit.); 1.010
• 折射率: 1.5640; n20/D 1.563(lit.)
• 比旋光度: [α]19/D -40°, neat; [α]20/D -58±2°, c = 5% in ethanol; -39 (neat)

安全信息

• 保存注意事项: Air Sensitive; IRRITANT
• 欧盟危险性物质标志: X; 刺激性(Irritant) (Xi); 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22-36/37/38; 22-36/38; 36/37/38
• 安全公开号: 26-36; 26-36/37
• TSCA收录: false; 否
• GHS危险品标识: GHS06; GHS07
• GHS警示词: Warning
• GHS危险声明: H301-H315-H319; H302-H315-H319-H335; H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338; P280-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• 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: ≥98.5% (GC); ≥98.5% (sum of enantiomers, GC); 95+%; 98%; 99%; ChiPros 99%, ee 99 +%
• 级别: produced by BASF; puriss.
• 光学纯度: ee: ≥97% (HPLC); enantiomeric excess: ≥98.5%
• 线性分子式: C6H5CH(CH3)NHCH2C6H5

详细说明

Sigma Aldrich - 427470

包装
10 mL in glass bottle
50 mL in poly bottle

Sigma Aldrich - 726818

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