4-(acetyloxy)-3-methoxybenzoic acid

• ChemBase ID: 34826
• Molecular Formular: C10H10O5
• Molecular Mass: 210.1834
• Monoisotopic Mass: 210.05282342
• SMILES: C(=O)(c1cc(c(OC(=O)C)cc1)OC)O
• Canonical SMILES: COc1cc(ccc1OC(=O)C)C(=O)O
• InChI: InChI=1S/C10H10O5/c1-6(11)15-8-4-3-7(10(12)13)5-9(8)14-2/h3-5H,1-2H3,(H,12,13)
• InChIKey: WTPDKEAYVAXNRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(acetyloxy)-3-methoxybenzoic acid
• IUPAC Traditional name: 4-(acetyloxy)-3-methoxybenzoic acid
• Synonyms: 4-(Acetyloxy)-3-methoxybenzoic acid

Database IDs

• CAS Number: 10543-12-1
• MDL Number: MFCD00016515
• PubChem SID: 160998133
• PubChem CID: 66346

CALCULATED PROPERTIES

• Acid pKa: 4.022314
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4076518
• LogD (pH = 7.4): -2.065713
• Log P: 1.0804185
• Molar Refractivity: 50.9098 cm^3
• Polarizability: 19.701977 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 1.095

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%