4-methoxy-2,5-dimethylbenzoic acid

• ChemBase ID: 52402
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: C(=O)(c1c(cc(c(c1)C)OC)C)O
• Canonical SMILES: COc1cc(C)c(cc1C)C(=O)O
• InChI: InChI=1S/C10H12O3/c1-6-5-9(13-3)7(2)4-8(6)10(11)12/h4-5H,1-3H3,(H,11,12)
• InChIKey: WXUIXMXEFZKIBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-2,5-dimethylbenzoic acid
• IUPAC Traditional name: 4-methoxy-2,5-dimethylbenzoic acid
• Synonyms: 2,5-Dimethyl-4-methoxybenzoic acid

Database IDs

• CAS Number: 58106-26-6
• MDL Number: MFCD01194285
• PubChem SID: 162057165
• PubChem CID: 2752036

CALCULATED PROPERTIES

• Acid pKa: 4.246359
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2250873
• LogD (pH = 7.4): -0.50138366
• Log P: 2.5000002
• Molar Refractivity: 49.8598 cm^3
• Polarizability: 18.712658 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166-168°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%