2-(acetyloxy)-4-methylbenzoic acid

• ChemBase ID: 237311
• Molecular Formular: C10H10O4
• Molecular Mass: 194.184
• Monoisotopic Mass: 194.0579088
• SMILES: c1(c(OC(=O)C)cc(cc1)C)C(=O)O
• Canonical SMILES: CC(=O)Oc1cc(C)ccc1C(=O)O
• InChI: InChI=1S/C10H10O4/c1-6-3-4-8(10(12)13)9(5-6)14-7(2)11/h3-5H,1-2H3,(H,12,13)
• InChIKey: TYAIGNOSODVIHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(acetyloxy)-4-methylbenzoic acid
• IUPAC Traditional name: 2-(acetyloxy)-4-methylbenzoic acid
• Synonyms: 2-(acetyloxy)-4-methylbenzoic acid

Database IDs

• MDL Number: MFCD05664042
• PubChem SID: 164293221
• PubChem CID: 15278258

CALCULATED PROPERTIES

• Acid pKa: 3.6167789
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.12765807
• LogD (pH = 7.4): -1.5855994
• Log P: 1.7515111
• Molar Refractivity: 49.4878 cm^3
• Polarizability: 18.900915 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 1.522

Product Information

• Purity: 95%