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

• ChemBase ID: 129957
• Molecular Formular: C12H16O
• Molecular Mass: 176.25484
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R)-2-phenylcyclohexan-1-ol
• IUPAC Traditional name: trans-2-phenyl-1-cyclohexanol
• Synonyms: (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; (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

Database IDs

• CAS Number: 34281-92-0
• MDL Number: MFCD00066432
• Beilstein Number: 4669439
• PubChem SID: 162224243; 24887287; 24862735
• PubChem CID: 9898975
• Chemspider ID: 8074632
• Wikipedia Title: Trans-2-Phenyl-1-cyclohexanol

CALCULATED PROPERTIES

• Acid pKa: 14.845837
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7794702
• LogD (pH = 7.4): 2.7794702
• Log P: 2.7794702
• Molar Refractivity: 53.8421 cm^3
• Polarizability: 21.208944 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63-64 °C; 64-66 °C(lit.)
• Boiling Point: 276-281 °C(lit.)
• Optical Rotation: [α]20/D +58°, c = 7 in methanol; [α]20/D +59±2°, c = 10% in methanol

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99.0% (sum of enantiomers, GC); 97%; 99%
• Grade: puriss.
• Optical Purity: ee: 98% (GLC); enantiomeric ratio: ≥99:1 (GC)
• Linear Formula: C6H5C6H10OH
• Empirical Formula (Hill Notation): C12H16O

DETAILS

Sigma Aldrich - 367257

Packaging
250 mg in glass bottle