2-phenylpropane-1,2-diol

• ChemBase ID: 148331
• Molecular Formular: C9H12O2
• Molecular Mass: 152.19038
• Monoisotopic Mass: 152.08372962
• SMILES: CC(CO)(c1ccccc1)O
• Canonical SMILES: OCC(c1ccccc1)(O)C
• InChI: InChI=1S/C9H12O2/c1-9(11,7-10)8-5-3-2-4-6-8/h2-6,10-11H,7H2,1H3
• InChIKey: LNCZPZFNQQFXPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylpropane-1,2-diol
• IUPAC Traditional name: 2-phenylpropane-1,2-diol
• Synonyms: 2-Phenyl-1,2-propanediol; 2-苯基-1,2-丙二醇

Database IDs

• CAS Number: 4217-66-7
• EC Number: 224-154-5
• MDL Number: MFCD00004453
• PubChem SID: 24852799; 162242507
• PubChem CID: 97867

CALCULATED PROPERTIES

• Acid pKa: 13.487397
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.85613775
• LogD (pH = 7.4): 0.8561374
• Log P: 0.85613775
• Molar Refractivity: 43.4746 cm^3
• Polarizability: 17.082981 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44-45 °C(lit.)
• Boiling Point: 160-162 °C/26 mmHg(lit.)
• Flash Point: >113 °C; >235.4 °F

Safety Information

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

Product Information

• Purity: 97%
• Linear Formula: CH3C(C6H5)(OH)CH2OH

DETAILS

Sigma Aldrich - 213764

Packaging
5 g in glass bottle