3-phenoxypropane-1,2-diol

• ChemBase ID: 137564
• Molecular Formular: C9H12O3
• Molecular Mass: 168.18978
• Monoisotopic Mass: 168.07864424
• SMILES: c1ccc(cc1)OCC(CO)O
• Canonical SMILES: OCC(COc1ccccc1)O
• InChI: InChI=1S/C9H12O3/c10-6-8(11)7-12-9-4-2-1-3-5-9/h1-5,8,10-11H,6-7H2
• InChIKey: FNQIYTUXOKTMDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenoxypropane-1,2-diol
• IUPAC Traditional name: phenyl glycerol
• Synonyms: 3-Phenoxy-1,2-propanediol; Phenyl glyceryl ether; 3-苯氧基-1,2-丙二醇

Database IDs

• CAS Number: 538-43-2
• EC Number: 208-692-8
• MDL Number: MFCD00004717
• PubChem SID: 162231826; 24855607
• PubChem CID: 10857

CALCULATED PROPERTIES

• Acid pKa: 13.624308
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.4951376
• LogD (pH = 7.4): 0.49513733
• Log P: 0.4951376
• Molar Refractivity: 44.776 cm^3
• Polarizability: 17.775051 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54-56 °C(lit.); 56-60°C
• Boiling Point: 315 °C(lit.); 315°C
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F

Safety Information

• RTECS: TZ1050000
• German water hazard class: 2
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 98%
• Linear Formula: C6H5OCH2CH(OH)CH2OH