2-phenylpropan-1-ol

• ChemBase ID: 108496
• Molecular Formular: C9H12O
• Molecular Mass: 136.19098
• Monoisotopic Mass: 136.088815
• SMILES: CC(CO)c1ccccc1
• Canonical SMILES: OCC(c1ccccc1)C
• InChI: InChI=1S/C9H12O/c1-8(7-10)9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3
• InChIKey: RNDNSYIPLPAXAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylpropan-1-ol
• IUPAC Traditional name: 2-phenylpropanol-1
• Synonyms: (±)-2-Phenyl-1-propanol; Hydratropyl alcohol; beta-Methylphenethyl alcohol; β-Methylphenethyl alcohol; (±)-2-Phenyl-1-propanol; 2-Phenyl-1-propanol; HYDRATROPIC ALCOHOL; (+/-)-2-苯基-1-丙醇; β-甲基苯乙醇; (±)-2-苯基-1-丙醇; 2-苯基-1-丙醇

Database IDs

• CAS Number: 1123-85-9
• EC Number: 214-379-7
• MDL Number: MFCD00004736
• Beilstein Number: 1906760
• PubChem SID: 162094384; 24850656; 24901296
• PubChem CID: 14295
• FEMA ID: 2732
• Council of Europe Number: 2257
• Flavis Number: 2.073

CALCULATED PROPERTIES

• Acid pKa: 15.38617
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8595301
• LogD (pH = 7.4): 1.8595301
• Log P: 1.8595301
• Molar Refractivity: 42.1005 cm^3
• Polarizability: 16.409756 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -37°C
• Boiling Point: 110-111 °C/10 mmHg(lit.); 220°C
• Flash Point: 108°C(226°F); 201.2 °F; 94 °C
• Density: 0.975; 0.975 g/mL at 25 °C(lit.)
• Refractive Index: 1.5262; n20/D 1.526(lit.)
• Organoleptic: hyacinth

Safety Information

• RTECS: SG8590000
• European Hazard Symbols: X
• German water hazard class: 2
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H302
• GHS Precautionary statements: P280F
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: ≥97%; 97%
• Linear Formula: CH3CH(C6H5)CH2OH

DETAILS

MP Biomedicals - 05207594

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W273201

Packaging
1 kg in poly bottle
1 sample in glass bottle
5, 10 kg in poly drum

Sigma Aldrich - 179817

Packaging
5 g in glass bottle