3,5-bis(acetyloxy)benzoic acid

• ChemBase ID: 75357
• Molecular Formular: C11H10O6
• Molecular Mass: 238.1935
• Monoisotopic Mass: 238.04773804
• SMILES: OC(=O)c1cc(cc(c1)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)Oc1cc(OC(=O)C)cc(c1)C(=O)O
• InChI: InChI=1S/C11H10O6/c1-6(12)16-9-3-8(11(14)15)4-10(5-9)17-7(2)13/h3-5H,1-2H3,(H,14,15)
• InChIKey: QBTDQJMLMVEUTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-bis(acetyloxy)benzoic acid
• IUPAC Traditional name: 3,5-bis(acetyloxy)benzoic acid
• Synonyms: 3,5-Diacetoxybenzoic acid; 3,5-Diacetoxybenzoic acid; 3,5-二乙酰氧基苯甲酸

Database IDs

• CAS Number: 35354-29-1
• MDL Number: MFCD00017591
• Beilstein Number: 2741728
• PubChem SID: 162040275
• PubChem CID: 539869

CALCULATED PROPERTIES

• Acid pKa: 3.5517144
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0965545
• LogD (pH = 7.4): -2.513936
• Log P: 0.8453507
• Molar Refractivity: 55.579 cm^3
• Polarizability: 21.666952 Å^3
• Polar Surface Area: 89.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158-160°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%