2-(acetyloxy)-3-methylbenzoic acid

• ChemBase ID: 85836
• Molecular Formular: C10H10O4
• Molecular Mass: 194.184
• Monoisotopic Mass: 194.0579088
• SMILES: O(c1c(cccc1C)C(=O)O)C(=O)C
• Canonical SMILES: CC(=O)Oc1c(C)cccc1C(=O)O
• InChI: InChI=1S/C10H10O4/c1-6-4-3-5-8(10(12)13)9(6)14-7(2)11/h3-5H,1-2H3,(H,12,13)
• InChIKey: XRBMKGUDDJPAMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(acetyloxy)-3-methylbenzoic acid
• IUPAC Traditional name: 2-(acetyloxy)-3-methylbenzoic acid
• Synonyms: 2-(acetyloxy)-3-methylbenzoic acid

Database IDs

• CAS Number: 4386-39-4
• MDL Number: MFCD00085683
• PubChem SID: 162072952
• PubChem CID: 78094

CALCULATED PROPERTIES

• Acid pKa: 3.422002
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.31500885
• LogD (pH = 7.4): -1.6457374
• Log P: 1.7515111
• Molar Refractivity: 49.4878 cm^3
• Polarizability: 18.901854 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%