3,4,5-tris(acetyloxy)benzoic acid

• ChemBase ID: 228395
• Molecular Formular: C13H12O8
• Molecular Mass: 296.22958
• Monoisotopic Mass: 296.05321734
• SMILES: c1(c(cc(C(=O)O)cc1OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)Oc1c(OC(=O)C)cc(cc1OC(=O)C)C(=O)O
• InChI: InChI=1S/C13H12O8/c1-6(14)19-10-4-9(13(17)18)5-11(20-7(2)15)12(10)21-8(3)16/h4-5H,1-3H3,(H,17,18)
• InChIKey: BJCGLAAQSUGMKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,5-tris(acetyloxy)benzoic acid
• IUPAC Traditional name: 3,4,5-tris(acetyloxy)benzoic acid
• Synonyms: 3,4,5-Triacetoxy-benzoic acid

Database IDs

• CAS Number: 6635-24-1
• MDL Number: MFCD00017226
• PubChem SID: 164284305
• PubChem CID: 95088

CALCULATED PROPERTIES

• Acid pKa: 3.756441
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2916632
• LogD (pH = 7.4): -2.8292344
• Log P: 0.45261165
• Molar Refractivity: 66.7114 cm^3
• Polarizability: 26.204168 Å^3
• Polar Surface Area: 116.2 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): -0.453

Product Information

• Purity: 95%