methyl 3-acetyl-4-hydroxybenzoate

• ChemBase ID: 271644
• Molecular Formular: C10H10O4
• Molecular Mass: 194.184
• Monoisotopic Mass: 194.0579088
• SMILES: c1(cc(C(=O)OC)ccc1O)C(=O)C
• Canonical SMILES: COC(=O)c1ccc(c(c1)C(=O)C)O
• InChI: InChI=1S/C10H10O4/c1-6(11)8-5-7(10(13)14-2)3-4-9(8)12/h3-5,12H,1-2H3
• InChIKey: FPYAQSSSRQZXMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-acetyl-4-hydroxybenzoate
• IUPAC Traditional name: methyl 3-acetyl-4-hydroxybenzoate
• Synonyms: methyl 3-acetyl-4-hydroxybenzoate

Database IDs

• MDL Number: MFCD06797942
• PubChem SID: 164327554
• PubChem CID: 12332833

CALCULATED PROPERTIES

• Acid pKa: 9.172124
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8807133
• LogD (pH = 7.4): 1.8735888
• Log P: 1.880805
• Molar Refractivity: 50.467 cm^3
• Polarizability: 19.131493 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C
• Hydrophobicity(logP): 2.114

Product Information

• Purity: 95%