(1S)-1-phenylethan-1-amine

• ChemBase编号: 69995
• 分子式: C8H11N
• 平均质量: 121.17964
• 单一同位素质量: 121.08914936
• SMILES: N[C@@H](C)c1ccccc1
• 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-/m0/s1
• InChIKey: RQEUFEKYXDPUSK-ZETCQYMHSA-N

名称和登记号

名称

• IUPAC标准名: (1S)-1-phenylethan-1-amine
• IUPAC传统名: (S)-α-phenylethylamine; (-)-α-phenethylamine
• 别名: (S)-(-)-1-苯乙胺; (S)-(-)-α-甲基苄胺; (S)-(-)-1-苯基乙胺; L-α-METHYLBENZYLAMINE; (S)-(-)-Alpha-Methylbenzylamine; (1S)-1-phenylethan-1-amine; (S)-(-)-1-Phenylethylamine; (S)-(-)-α-Methylbenzylamine; (S)-1-phenylethanamine; (S)-(-)-alpha-Methylbenzylamine; (1S)-(-)-1-Phenylethylamine; (R)-(+)-alpha-Methylbenzylamine; (1R)-(+)-1-Phenylethylamine; (S)-(-)-1-Phenylethylamine; L-(-)-alpha-Methylbenzylamine; (S)-(-)-1-Phenylethylamine

登记号

• CAS号: 2627-86-3; 3886-69-9
• EC号: 220-098-0
• MDL号: MFCD00063841; MFCD00064406; MFCD00064405
• Beilstein号: 2204907
• 默克索引号: 146026
• PubChem SID: 24887138; 24887137; 162035720; 24847225
• PubChem CID: 75818

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

• 熔点: -10°C; -10°C
• 沸点: 180-186°C; 187 °C(lit.); 187°C; 187-189°C
• 闪点: 158 °F; 70 °C; 70°C; 71°C; 71°C(159°F)
• 密度: 0.94 g/mL at 25 °C(lit.); 0.948; 0.952
• 折射率: 1.526; 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]20/D -39°, neat; -30 (c=10 in ethanol)
• 疏水性(logP): 1.403

安全信息

• 保存注意事项: Air Sensitive; Corrosive/Harmful/Air Sensitive/Moisture Sensitive/Store under Argon/Keep Cold; Corrosive/Toxic/Hygroscopic/Air Sensitive/Store under Argon; IRRITANT
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C); X; 刺激性(Irritant) (Xi)
• 联合国危险货物编号: 2922; UN2735
• 德国WGK号: 1
• 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: 21/22-34; R:36/37/38
• 安全公开号: 20-26-36/37/39-45; 26-28-36/37/39-45; S:20-25-26-37/39
• TSCA收录: false; 是
• GHS危险品标识: GHS05; GHS06
• GHS警示词: Danger
• GHS危险声明: H301-H311-H314-H318-H227; H302-H311-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 2922 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 99.5%
• 级别: for chiral derivatization; produced by BASF; purum
• 光学纯度: ee: 98% (GLC); enantiomeric excess: ≥99.0%; enantiomeric ratio: ≥97:3 (GC); enantiomeric ratio: ≥99.5:0.5 (GC)
• 线性分子式: C6H5CH(CH3)NH2

详细说明

MP Biomedicals - 05225156

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 115568

Application
用于一锅多组分法合成高度取代的手性吡咯。1
包装
25, 100 g in glass bottle

Sigma Aldrich - 726583

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

参考文献

• For use as a chiral auxiliary in the asymmetric synthesis of (R)-(-)-10-methyl-1(9)-octal-2-one, see: Org. Synth. Coll., 9, 610 (1998):