2,6-dichloro-3-methoxybenzoic acid

• ChemBase ID: 294503
• Molecular Formular: C8H6Cl2O3
• Molecular Mass: 221.03744
• Monoisotopic Mass: 219.96939941
• SMILES: COc1ccc(Cl)c(C(=O)O)c1Cl
• Canonical SMILES: COc1ccc(c(c1Cl)C(=O)O)Cl
• InChI: InChI=1S/C8H6Cl2O3/c1-13-5-3-2-4(9)6(7(5)10)8(11)12/h2-3H,1H3,(H,11,12)
• InChIKey: OBKVMDOVZJEWEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-3-methoxybenzoic acid
• IUPAC Traditional name: 2,6-dichloro-3-methoxybenzoic acid
• Synonyms: 2,6-Dichloro-3-methoxybenzoic acid

Database IDs

• CAS Number: 32890-93-0
• PubChem SID: 180680034
• PubChem CID: 21506451

CALCULATED PROPERTIES

• Log P: 2.6812468
• Molar Refractivity: 49.387 cm^3
• Polarizability: 19.14376 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 1.8476045
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6044166
• LogD (pH = 7.4): -0.8441218

PROPERTIES

Product Information

• Purity: 95+%