4,5-dichloro-2-methoxybenzoic acid

• ChemBase ID: 234870
• Molecular Formular: C8H6Cl2O3
• Molecular Mass: 221.03744
• Monoisotopic Mass: 219.96939941
• SMILES: c1(c(cc(c(c1)Cl)Cl)OC)C(=O)O
• Canonical SMILES: COc1cc(Cl)c(cc1C(=O)O)Cl
• InChI: InChI=1S/C8H6Cl2O3/c1-13-7-3-6(10)5(9)2-4(7)8(11)12/h2-3H,1H3,(H,11,12)
• InChIKey: WBFXTOLYBVHEHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dichloro-2-methoxybenzoic acid
• IUPAC Traditional name: 4,5-dichloro-2-methoxybenzoic acid
• Synonyms: 4,5-dichloro-2-methoxybenzoic acid

Database IDs

• MDL Number: MFCD11045611
• PubChem SID: 164290780
• PubChem CID: 21180343

CALCULATED PROPERTIES

• Acid pKa: 3.5592399
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7465917
• LogD (pH = 7.4): -0.6755862
• Log P: 2.6812468
• Molar Refractivity: 49.387 cm^3
• Polarizability: 19.12415 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150°C
• Hydrophobicity(logP): 2.953

Product Information

• Purity: 95%