(1S,2R)-2-phenylcyclohexan-1-ol

• ChemBase编号: 129957
• 分子式: C12H16O
• 平均质量: 176.25484
• 单一同位素质量: 176.12011513
• SMILES: O[C@@H]1[C@@H](c2ccccc2)CCCC1
• Canonical SMILES: O[C@H]1CCCC[C@@H]1c1ccccc1
• InChI: InChI=1S/C12H16O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-3,6-7,11-13H,4-5,8-9H2/t11-,12+/m1/s1
• InChIKey: AAIBYZBZXNWTPP-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R)-2-phenylcyclohexan-1-ol
• IUPAC传统名: trans-2-phenyl-1-cyclohexanol
• 别名: (1S,2R)-反-2-苯基-1-环己醇; (1S,2R)-反-2-苯基-1-环己醇; (1S,2R)-(+)-反-2-苯基-1-环己醇; (1S,2R)-trans-2-Phenyl-1-cyclohexanol; Trans-2-Phenyl-1-cyclohexanol; (1S,2R)-trans-2-Phenyl-1-cyclohexanol; (1S,2R)-(+)-trans-2-Phenyl-1-cyclohexanol; (1S,2R)-2-Phenylcyclohexanol

登记号

• CAS号: 34281-92-0
• MDL号: MFCD00066432
• Beilstein号: 4669439
• PubChem SID: 24887287; 162224243; 24862735
• PubChem CID: 9898975
• Chemspider ID: 8074632
• 维基百科标题: Trans-2-Phenyl-1-cyclohexanol

理论计算性质

• Acid pKa: 14.845837
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.7794702
• LogD (pH = 7.4): 2.7794702
• Log P: 2.7794702
• 摩尔折射率: 53.8421 cm^3
• 极化性: 21.208944 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: 63-64 °C; 64-66 °C(lit.)
• 沸点: 276-281 °C(lit.)
• 比旋光度: [α]20/D +58°, c = 7 in methanol; [α]20/D +59±2°, c = 10% in methanol

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥99.0% (sum of enantiomers, GC); 97%; 99%
• 级别: puriss.
• 光学纯度: ee: 98% (GLC); enantiomeric ratio: ≥99:1 (GC)
• 线性分子式: C6H5C6H10OH
• Empirical Formula (Hill Notation): C12H16O

详细说明

Sigma Aldrich - 367257

包装
250 mg in glass bottle