(1S,2S)-1-phenylcyclohexane-1,2-diol

• ChemBase ID: 145608
• Molecular Formular: C12H16O2
• Molecular Mass: 192.25424
• Monoisotopic Mass: 192.11502975
• SMILES: c1ccc(cc1)[C@]1(CCCC[C@@H]1O)O
• Canonical SMILES: O[C@H]1CCCC[C@]1(O)c1ccccc1
• InChI: InChI=1S/C12H16O2/c13-11-8-4-5-9-12(11,14)10-6-2-1-3-7-10/h1-3,6-7,11,13-14H,4-5,8-9H2/t11-,12-/m0/s1
• InChIKey: QHNHEYDAIICUDL-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S)-1-phenylcyclohexane-1,2-diol
• IUPAC Traditional name: (1S,2S)-1-phenylcyclohexane-1,2-diol
• Synonyms: (S,S)-(+)-1-Phenylcyclohexane-cis-1,2-diol; (S,S)-(+)-1-苯基环己烷-顺式-1,2-二醇

Database IDs

• CAS Number: 34281-90-8
• MDL Number: MFCD01321383
• PubChem SID: 162239813; 24871858
• PubChem CID: 11412875

CALCULATED PROPERTIES

• Acid pKa: 13.094336
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8540317
• LogD (pH = 7.4): 1.8540308
• Log P: 1.8540317
• Molar Refractivity: 55.1392 cm^3
• Polarizability: 21.880756 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121-123 °C(lit.)
• Optical Rotation: [α]23/D +8°, c = 1 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%
• Linear Formula: C6H5C6H9(OH)2

DETAILS

Sigma Aldrich - 482943

Packaging
1 g in glass bottle