3,5-dichloro-4-methylbenzoic acid

• ChemBase ID: 179966
• Molecular Formular: C8H6Cl2O2
• Molecular Mass: 205.03804
• Monoisotopic Mass: 203.97448479
• SMILES: C(=O)(c1cc(c(c(c1)Cl)C)Cl)O
• Canonical SMILES: OC(=O)c1cc(Cl)c(c(c1)Cl)C
• InChI: InChI=1S/C8H6Cl2O2/c1-4-6(9)2-5(8(11)12)3-7(4)10/h2-3H,1H3,(H,11,12)
• InChIKey: GBEJAEMDMASLJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichloro-4-methylbenzoic acid
• IUPAC Traditional name: 3,5-dichloro-4-methylbenzoic acid
• Synonyms: 3,5-Dichloro-4-methylbenzoic acid

Database IDs

• CAS Number: 39652-34-1
• MDL Number: MFCD09743850
• PubChem SID: 164235876
• PubChem CID: 18533234

CALCULATED PROPERTIES

• Acid pKa: 3.951773
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.796504
• LogD (pH = 7.4): 0.16626428
• Log P: 3.3523395
• Molar Refractivity: 47.965 cm^3
• Polarizability: 18.276411 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%