(1S)-1-phenylethan-1-ol

• ChemBase编号: 131031
• 分子式: C8H10O
• 平均质量: 122.1644
• 单一同位素质量: 122.07316494
• SMILES: C[C@@H](c1ccccc1)O
• Canonical SMILES: C[C@@H](c1ccccc1)O
• InChI: InChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3/t7-/m0/s1
• InChIKey: WAPNOHKVXSQRPX-ZETCQYMHSA-N

名称和登记号

名称

• IUPAC标准名: (1S)-1-phenylethan-1-ol
• IUPAC传统名: (S)-1-phenylethanol
• 别名: (-)-甲基苯基甲醇; (S)-(-)-α-甲基苄醇; (S)-(-)-仲苯乙醇; (S)-(-)-1-苯乙醇; (S)-(-)-1-苯基乙醇; (1S)-1-phenylethanol; (S)-(-)-1-Phenylethanol; (-)-Methyl phenyl carbinol; (S)-(-)-α-Methylbenzyl alcohol; (S)-(-)-sec-Phenylethyl alcohol; (S)-(-)-alpha-Methylbenzyl alcohol; (S)-(-)-sec-Phenethyl alcohol; (S)-1-Phenylethanol

登记号

• CAS号: 1445-91-6
• MDL号: MFCD00064264
• Beilstein号: 2039797
• PubChem SID: 24898536; 162225309; 24887133; 24845852
• PubChem CID: 443135

理论计算性质

• Acid pKa: 14.807494
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 1.6224711
• LogD (pH = 7.4): 1.6224711
• Log P: 1.6224711
• 摩尔折射率: 37.2927 cm^3
• 极化性: 14.639806 Å^3
• 极化表面积: 20.23 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: 9-11 °C(lit.); 9-11°C
• 沸点: 88-89 °C/10 mmHg(lit.); 97-99°C/20mm
• 闪点: 185 °F; 186.8 °F; 85 °C; 85°C(185°F); 86 °C
• 密度: 1.012 g/mL at 20 °C(lit.)
• 折射率: 1.5280; n20/D 1.527; n20/D 1.528
• 比旋光度: [α]/D -45±2°, c = 5% in methanol; [α]20/D -45±1°, c = 5% in methanol; [α]22/D -44.0°, neat; -45 (c=5 in methanol)
• 疏水性(logP): 1.413

安全信息

• 欧盟危险性物质标志: X; 有害性(Harmful) (Xn)
• 联合国危险货物编号: 2937; UN2937
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 3; III
• 危险公开号: 22-37/38-41; 22-38-41
• 安全公开号: 26-36/37/39-60; 26-39
• TSCA收录: 否
• GHS危险品标识: GHS05; GHS07
• GHS警示词: Danger
• GHS危险声明: H302-H315-H318; H318-H315-H302-H335-H227
• GHS警示性声明: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P280-P305 + P351 + P338
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2937 6.1/PG 3
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98.5% (sum of enantiomers, GC); ≥99.0%; ≥99.0% (sum of enantiomers, GC); 95%; 97%; 98%; 99%
• 级别: for chiral derivatization; produced by BASF
• 光学纯度: ee: ≥97.5%; enantiomeric ratio: ≥97:3 (GC); enantiomeric ratio: ≥99.5:0.5 (GC)
• Empirical Formula (Hill Notation): C8H10O

详细说明

Sigma Aldrich - 685836

包装
5, 25 g in glass bottle

Sigma Aldrich - 726753

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

Sigma Aldrich - 77849

包装
1, 5 mL in glass bottle