3,4-bis(acetyloxy)benzoic acid

• ChemBase ID: 118646
• Molecular Formular: C11H10O6
• Molecular Mass: 238.1935
• Monoisotopic Mass: 238.04773804
• SMILES: c1(c(OC(=O)C)ccc(C(=O)O)c1)OC(=O)C
• Canonical SMILES: CC(=O)Oc1cc(ccc1OC(=O)C)C(=O)O
• InChI: InChI=1S/C11H10O6/c1-6(12)16-9-4-3-8(11(14)15)5-10(9)17-7(2)13/h3-5H,1-2H3,(H,14,15)
• InChIKey: FJVSTYFZOUSZCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-bis(acetyloxy)benzoic acid
• IUPAC Traditional name: 3,4-bis(acetyloxy)benzoic acid
• Synonyms: 3,4-bis(Acetyloxy)benzoic acid; 3,4-Diacetoxy-benzoic acid

Database IDs

• CAS Number: 58534-64-8
• MDL Number: MFCD00017516
• PubChem SID: 162102702
• PubChem CID: 94097

CALCULATED PROPERTIES

• Acid pKa: 3.9993484
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.66475666
• LogD (pH = 7.4): -2.3140929
• Log P: 0.8453507
• Molar Refractivity: 55.579 cm^3
• Polarizability: 21.668222 Å^3
• Polar Surface Area: 89.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Partition Coefficient: 1.23574
• Hydrophobicity(logP): 0.525

Product Information

• Purity: 95%; 95+%
• Classification: Derivatives & analogs of Natural Compounds