1-phenylpropan-2-ol

• ChemBase ID: 92376
• Molecular Formular: C9H12O
• Molecular Mass: 136.19098
• Monoisotopic Mass: 136.088815
• SMILES: OC(Cc1ccccc1)C
• Canonical SMILES: CC(Cc1ccccc1)O
• InChI: InChI=1S/C9H12O/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3
• InChIKey: WYTRYIUQUDTGSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenylpropan-2-ol
• IUPAC Traditional name: 1-phenyl-2-propanol
• Synonyms: (±)-α-Methylphenethyl alcohol; (±)-1-Phenyl-2-propanol; 1-Phenyl-2-propanol; 1-phenylpropan-2-ol; 2-Hydroxy-1-phenylpropane; 2-Hydroxy-1-phenylpropane; 1-Phenylpropan-2-ol; alpha-Methylphenethyl alcohol; (±)-1-Phenyl-2-propanol; (±)-α-甲基苯乙醇; (±)-1-苯基-2-丙醇; 1-苯基-2-丙醇; (±)-1-苯基-2-丙醇

Database IDs

• CAS Number: 698-87-3
• EC Number: 211-821-0
• MDL Number: MFCD00004540
• Beilstein Number: 1858667
• PubChem SID: 162079074; 24887382; 24851372
• PubChem CID: 94185

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: 219-221 °C(lit.); 219-221°C
• Flash Point: 185 °F; 85 °C; 85°C
• Density: 0.973; 0.973 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.522; n20/D 1.522(lit.)
• Hydrophobicity(logP): 1.642

Safety Information

• Storage Warning: Irritant
• RTECS: SG8589500
• 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; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: ≥98.0% (GC); 95%; 98%
• Grade: purum
• Linear Formula: C6H5CH2CH(OH)CH3

DETAILS

Sigma Aldrich - 189235

Packaging
5, 25, 100 g in glass bottle