4-methoxy-2,3-dimethylbenzoic acid

• ChemBase ID: 52237
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: C(=O)(c1c(c(c(cc1)OC)C)C)O
• Canonical SMILES: COc1ccc(c(c1C)C)C(=O)O
• InChI: InChI=1S/C10H12O3/c1-6-7(2)9(13-3)5-4-8(6)10(11)12/h4-5H,1-3H3,(H,11,12)
• InChIKey: IPCTTXWQWCZEOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-2,3-dimethylbenzoic acid
• IUPAC Traditional name: 4-methoxy-2,3-dimethylbenzoic acid
• Synonyms: 2,3-Dimethyl-4-methoxybenzoic acid

Database IDs

• CAS Number: 5628-61-5
• MDL Number: MFCD06203271
• PubChem SID: 162057000
• PubChem CID: 13440081

CALCULATED PROPERTIES

• Acid pKa: 4.2509246
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2293866
• LogD (pH = 7.4): -0.49816874
• Log P: 2.5000002
• Molar Refractivity: 49.8598 cm^3
• Polarizability: 18.712883 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209-211°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%