(1R)-1-phenylethan-1-amine

• ChemBase编号: 69357
• 分子式: C8H11N
• 平均质量: 121.17964
• 单一同位素质量: 121.08914936
• SMILES: [C@@H](C)(c1ccccc1)N
• Canonical SMILES: C[C@H](c1ccccc1)N
• InChI: InChI=1S/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3/t7-/m1/s1
• InChIKey: RQEUFEKYXDPUSK-SSDOTTSWSA-N

名称和登记号

名称

• IUPAC标准名: (1R)-1-phenylethan-1-amine
• IUPAC传统名: D-α-methylbenzylamine
• 别名: (R)-(+)-1-苯基乙胺; (R)-(+)-1-苯乙胺; (R)-(+)-α-甲基苄胺; (1R)-1-phenylethan-1-amine; D-(+)-alpha-Methylbenzylamine; (R)-(+)-1-Phenylethylamine; (R)-1-Phenylethanamine; (R)-(+)-1-Phenylethylamine; (R)-(+)-α-Methylbenzylamine; (αR)-α-Methyl-benzenemethanamine; (+)-α-Phenethylamine; (R)-1-Amino-1-phenylethane; (R)-(+)-α-Methylbenzylamine; (αS)-α-Methyl-benzenemethanamine; (-)-α-Phenethylamine; (S)-1-Amino-1-phenylethane; (S)-(-)-α-Methylbenzylamine

登记号

• CAS号: 2627-86-3; 3886-69-9
• EC号: 223-423-4
• MDL号: MFCD00064405
• Beilstein号: 2410916
• 默克索引号: 146026
• PubChem SID: 162035083; 24847222; 24887139; 24887140
• PubChem CID: 643189

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -1.491073
• LogD (pH = 7.4): -0.7418205
• Log P: 1.5155892
• 摩尔折射率: 38.9502 cm^3
• 极化性: 15.59687 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

• 溶解度: Chloroform; Ethanol; Ethyl Acetate
• 外观: Colourless Liquid
• 熔点: -10°C
• 沸点: 180-181°C; 187°C; 187-189 °C(lit.)
• 闪点: 158 °F; 70 °C; 71°C(159°F)
• 密度: 0.948; 0.952 g/mL at 20 °C(lit.)
• 折射率: 1.5260; n20/D 1.526(lit.); n20/D 1.528
• 蒸汽压: 0.5 mmHg ( 20 °C)
• 比旋光度: [α]20/D +30±1°, c = 10% in ethanol; [α]20/D +30±2°, c = 10% in ethanol; [α]23/D +38°, neat; +29 (c=10 in ethanol); +30 (c=10 in ethanol)
• 疏水性(logP): 1.403

安全信息

• 保存条件: -20°C Freezer; Refrigerator
• 保存注意事项: Air Sensitive; 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): 2; II; III
• 危险公开号: 21/22-34
• 安全公开号: 20-23-26-36/37/39-45-60; 26-28-36/37/39-45; 26-36/37/39-45-60
• TSCA收录: false; 是
• GHS危险品标识: GHS05; GHS06; GHS07
• GHS警示词: Danger
• GHS危险声明: H301-H311-H314-H318-H227; H302 + H312-H314
• GHS警示性声明: P210-P301+P310-P303+P361+P353-P305+P351+P338-P361-P405-P501A; P280-P305 + P351 + P338-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 2
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98.0% (sum of enantiomers, GC); ≥99.0%; ≥99.0% (GC); ≥99.0% (sum of enantiomers, GC); 95%; 95+%; 98%; ChiPros 99+%, ee 99+%
• 级别: for chiral derivatization; produced by BASF; purum
• 光学纯度: ee: 96% (GLC); enantiomeric excess: ≥98.0%; enantiomeric ratio: ≥97:3 (GC); enantiomeric ratio: ≥99.5:0.5 (GC)
• 线性分子式: C6H5CH(CH3)NH2

详细说明

Sigma Aldrich - 115541

包装
10, 25, 100 mL in glass bottle

Sigma Aldrich - 726621

包装
100, 500 g in glass bottle
法律信息
ChiPros is a registered trademark of BASF SE

Sigma Aldrich - 77880

Other Notes
用于分离酸的手性胺标准品。用作手性助剂1,2,3,4,5

Sigma Aldrich - 77879

Other Notes
用于测定酸对映体纯度的手性胺1,2

参考文献

• For use in the enantioselective synthesis of ɑ-amino nitriles and amino acids in the Strecker reaction, see: Chem. Ber., 110, 2098 (1977); J. Org. Chem., 48, 5369 (1983). Similarly, the preformed imines can be reacted with Trimethylsilyl cyanide, A19598: Chem. Lett., 331, 737 (1975). Enantioselective synthesis of cyclohexylamines from 2-alkylcyclohexanones via the imine and reduction: Tetrahedron Lett., 22, 2633 (1981); Chem. Ber., 117, 2076 (1984). Enantioselective synthesis of ɑ-aminoacetals from 1,1-dialkoxy-2-propanones: Synthesis, 608 (1989).
• Both enantiomers are widely used resolving agent for chiral acids. They also find extensive use as chiral auxiliaries in asymmetric synthesis: