3-chloro-5-methylbenzoic acid

• ChemBase ID: 234941
• Molecular Formular: C8H7ClO2
• Molecular Mass: 170.59298
• Monoisotopic Mass: 170.01345714
• SMILES: c1(C(=O)O)cc(cc(c1)C)Cl
• Canonical SMILES: Cc1cc(Cl)cc(c1)C(=O)O
• InChI: InChI=1S/C8H7ClO2/c1-5-2-6(8(10)11)4-7(9)3-5/h2-4H,1H3,(H,10,11)
• InChIKey: MZUIOLZHUUHESU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-methylbenzoic acid
• IUPAC Traditional name: 3-chloro-5-methylbenzoic acid
• Synonyms: 3-chloro-5-methylbenzoic acid

Database IDs

• CAS Number: 56961-33-2
• MDL Number: MFCD11007823
• PubChem SID: 164290851
• PubChem CID: 13632632

CALCULATED PROPERTIES

• Acid pKa: 3.8986852
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1413321
• LogD (pH = 7.4): -0.46597525
• Log P: 2.7482948
• Molar Refractivity: 43.1602 cm^3
• Polarizability: 16.327213 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.195

Product Information

• Purity: 95%; 95+%