2,3-bis(acetyloxy)-5-(hydroxymethyl)phenyl acetate

• ChemBase ID: 74264
• Molecular Formular: C13H14O7
• Molecular Mass: 282.24606
• Monoisotopic Mass: 282.07395279
• SMILES: OCc1cc(c(c(c1)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: OCc1cc(OC(=O)C)c(c(c1)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C13H14O7/c1-7(15)18-11-4-10(6-14)5-12(19-8(2)16)13(11)20-9(3)17/h4-5,14H,6H2,1-3H3
• InChIKey: RXOXLXZGIQKSOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-bis(acetyloxy)-5-(hydroxymethyl)phenyl acetate
• IUPAC Traditional name: 2,3-bis(acetyloxy)-5-(hydroxymethyl)phenyl acetate
• Synonyms: 3,4,5-Triacetoxybenzylalcohol

Database IDs

• MDL Number: MFCD01076354
• PubChem SID: 162039183
• PubChem CID: 2737310

CALCULATED PROPERTIES

• Acid pKa: 14.731265
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.027678972
• LogD (pH = 7.4): 0.027678952
• Log P: 0.027678972
• Molar Refractivity: 66.2711 cm^3
• Polarizability: 26.230024 Å^3
• Polar Surface Area: 99.13 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79-80°C

Safety Information

• Storage Warning: Irritant