2,3-dihydroxypropyl benzoate

• ChemBase ID: 183056
• Molecular Formular: C10H12O4
• Molecular Mass: 196.19988
• Monoisotopic Mass: 196.07355886
• SMILES: C(=O)(OCC(O)CO)c1ccccc1
• Canonical SMILES: OCC(COC(=O)c1ccccc1)O
• InChI: InChI=1S/C10H12O4/c11-6-9(12)7-14-10(13)8-4-2-1-3-5-8/h1-5,9,11-12H,6-7H2
• InChIKey: SFCPXHKCMRZQAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydroxypropyl benzoate
• IUPAC Traditional name: 2,3-dihydroxypropyl benzoate

Database IDs

• PubChem SID: 164238966
• PubChem CID: 137911

CALCULATED PROPERTIES

• Acid pKa: 13.618664
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6562858
• LogD (pH = 7.4): 0.6562856
• Log P: 0.6562858
• Molar Refractivity: 50.3381 cm^3
• Polarizability: 19.705679 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds