3,5-dichloro-2-methoxybenzoic acid

• ChemBase ID: 57854
• Molecular Formular: C8H6Cl2O3
• Molecular Mass: 221.03744
• Monoisotopic Mass: 219.96939941
• SMILES: c1c(cc(c(c1C(=O)O)OC)Cl)Cl
• Canonical SMILES: COc1c(Cl)cc(cc1C(=O)O)Cl
• InChI: InChI=1S/C8H6Cl2O3/c1-13-7-5(8(11)12)2-4(9)3-6(7)10/h2-3H,1H3,(H,11,12)
• InChIKey: AUVSCSCAPKFMEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichloro-2-methoxybenzoic acid
• IUPAC Traditional name: 3,5-dichloro-2-methoxybenzoic acid
• Synonyms: 3,5-Dichloro-2-methoxybenzoic acid

Database IDs

• CAS Number: 22775-37-7
• MDL Number: MFCD00017545
• PubChem SID: 162062617
• PubChem CID: 89831

CALCULATED PROPERTIES

• Acid pKa: 3.353204
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.54899466
• LogD (pH = 7.4): -0.73302937
• Log P: 2.6812468
• Molar Refractivity: 49.387 cm^3
• Polarizability: 19.111633 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false