(2S)-1-phenylpropan-2-ol

• ChemBase ID: 77558
• Molecular Formular: C9H12O
• Molecular Mass: 136.19098
• Monoisotopic Mass: 136.088815
• SMILES: O[C@@H](C)Cc1ccccc1
• Canonical SMILES: C[C@@H](Cc1ccccc1)O
• InChI: InChI=1S/C9H12O/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3/t8-/m0/s1
• InChIKey: WYTRYIUQUDTGSX-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-phenylpropan-2-ol
• IUPAC Traditional name: (2S)-1-phenylpropan-2-ol
• Synonyms: (2R)-1-Phenylpropan-2-ol; (S)-(+)-α-Methylphenethyl alcohol; (S)-(+)-1-Phenyl-2-propanol; (S)-(+)-α-甲基苯乙醇; (S)-(+)-1-苯基-2-丙醇

Database IDs

• CAS Number: 1572-95-8; 1517-68-6
• MDL Number: MFCD00066455; MFCD00066456
• Beilstein Number: 2553541
• PubChem SID: 24887384; 162042430
• PubChem CID: 6994174

CALCULATED PROPERTIES

• Acid pKa: 15.55923
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9111323
• LogD (pH = 7.4): 1.9111322
• Log P: 1.9111323
• Molar Refractivity: 42.0477 cm^3
• Polarizability: 16.410446 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 95-97 °C/11 mmHg(lit.); 95-97°C/11mm
• Flash Point: 185 °F; 85 °C; 85°C
• Density: 0.993; 0.993 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.521
• Optical Rotation: [α]20/D +41±1°, c = 5.3% in benzene

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥97.0% (sum of enantiomers, GC)
• Optical Purity: enantiomeric ratio: ≥99:1 (GC)
• Empirical Formula (Hill Notation): C9H12O

DETAILS

Sigma Aldrich - 78927

Packaging
1, 5 mL in glass bottle