2,3-dichloro-4-methylbenzoic acid

• ChemBase ID: 244115
• Molecular Formular: C8H6Cl2O2
• Molecular Mass: 205.03804
• Monoisotopic Mass: 203.97448479
• SMILES: c1(c(c(c(cc1)C)Cl)Cl)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(c(c1Cl)Cl)C
• InChI: InChI=1S/C8H6Cl2O2/c1-4-2-3-5(8(11)12)7(10)6(4)9/h2-3H,1H3,(H,11,12)
• InChIKey: PBUDJTSPOLSTQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dichloro-4-methylbenzoic acid
• IUPAC Traditional name: 2,3-dichloro-4-methylbenzoic acid
• Synonyms: 2,3-dichloro-4-methylbenzoic acid

Database IDs

• MDL Number: MFCD22628450
• PubChem SID: 164300025
• PubChem CID: 53430463

CALCULATED PROPERTIES

• Acid pKa: 3.1396713
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0185871
• LogD (pH = 7.4): -0.10312594
• Log P: 3.3523395
• Molar Refractivity: 47.965 cm^3
• Polarizability: 18.319738 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.222

Product Information

• Purity: 95%