(1R)-1-phenylethan-1-ol

• ChemBase编号: 4330
• 分子式: C8H10O
• 平均质量: 122.1644
• 单一同位素质量: 122.07316494
• SMILES: C[C@@H](O)c1ccccc1
• 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-/m1/s1
• InChIKey: WAPNOHKVXSQRPX-SSDOTTSWSA-N

名称和登记号

名称

• IUPAC标准名: (1R)-1-phenylethan-1-ol
• IUPAC传统名: 1-phenyl-ethanol
• 别名: (R)-1-苯基乙醇; (+)-甲基苯基甲醇; (R)-(+)-α-甲基苯甲醇; (R)-(+)-1-苯基乙醇; (1R)-1-phenylethanol; (R)-(+)-alpha-Methylbenzyl alcohol; (R)-(+)-sec-Phenethyl alcohol; (R)-alpha-methylbenzenemethanol; (R)-alpha-Methylbenzyl alcohol; Methylphenyl carbinol; 1-Phenylethanol; (R)-1-phenylethanol; 1-PHENYL-ETHANOL; (1R)-1-PHENYLETHANOL; (+)-Methyl phenyl carbinol; (R)-(+)-1-Phenylethanol; (R)-(+)-α-Methylbenzyl alcohol; (R)-1-Phenylethanol; (R)-(+)-1-Phenylethanol

登记号

• CAS号: 1517-69-7
• MDL号: MFCD00063811; MFCD00064263
• Beilstein号: 2039798
• PubChem SID: 24887132; 160967762; 46507442; 24846061; 24898522
• PubChem CID: 637516

理论计算性质

JChem

• 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

ALOGPS 2.1

• Log P: 1.58
• LOG S: -0.9
• 溶解度: 1.55e+01 g/l

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.); 88-89°C/10mm
• 闪点: 185 °F; 85 °C; 85°C(185°F)
• 密度: 0.9986 g/mL at 25 °C; 1.012; 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°, c = 5%; +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; 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%; ChiPros 99%, ee 97+%
• 级别: for chiral derivatization
• 光学纯度: enantiomeric ratio: ≥97:3 (GC); enantiomeric ratio: ≥99.5:0.5 (GC)
• 线性分子式: C6H5CH(OH)CH3
• Empirical Formula (Hill Notation): C8H10O

详细说明

DrugBank - DB04784

Drug information: experimental

Sigma Aldrich - 685828

包装
5, 25 g in glass bottle

Sigma Aldrich - 77848

Other Notes
于检测对映体纯度和分离酸的手性试剂1；环酐和环氧化物的不对称开环2,3,4