2-chloro-4-methylbenzoic acid

• ChemBase ID: 89519
• Molecular Formular: C8H7ClO2
• Molecular Mass: 170.59298
• Monoisotopic Mass: 170.01345714
• SMILES: OC(=O)c1c(cc(cc1)C)Cl
• Canonical SMILES: Cc1ccc(c(c1)Cl)C(=O)O
• InChI: InChI=1S/C8H7ClO2/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4H,1H3,(H,10,11)
• InChIKey: MYJUBDJLKREUGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-methylbenzoic acid
• IUPAC Traditional name: 2-chloro-4-methylbenzoic acid
• Synonyms: 2-Chloro-4-methylbenzoic acid

Database IDs

• CAS Number: 7697-25-8
• MDL Number: MFCD03094667
• PubChem SID: 162076399
• PubChem CID: 2735755

CALCULATED PROPERTIES

• Acid pKa: 3.2665305
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.53372604
• LogD (pH = 7.4): -0.6846824
• Log P: 2.7482948
• Molar Refractivity: 43.1602 cm^3
• Polarizability: 16.345493 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%