2-chloro-3-methylbenzoic acid

• ChemBase ID: 7375
• Molecular Formular: C8H7ClO2
• Molecular Mass: 170.59298
• Monoisotopic Mass: 170.01345714
• SMILES: c1cc(c(c(c1)C(=O)O)Cl)C
• Canonical SMILES: OC(=O)c1cccc(c1Cl)C
• InChI: InChI=1S/C8H7ClO2/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4H,1H3,(H,10,11)
• InChIKey: LWOKLXMNGXXORN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-methylbenzoic acid
• IUPAC Traditional name: 2-chloro-3-methylbenzoic acid
• Synonyms: 2-Chloro-3-methylbenzoic acid

Database IDs

• CAS Number: 15068-35-6
• MDL Number: MFCD00079736
• PubChem SID: 160970682
• PubChem CID: 139879

CALCULATED PROPERTIES

• Acid pKa: 3.074032
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.3536403
• LogD (pH = 7.4): -0.71682084
• Log P: 2.7482948
• Molar Refractivity: 43.1602 cm^3
• Polarizability: 16.345259 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142-144°C
• Hydrophobicity(logP): 2.595

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%