2-chloro-4,5-dimethylbenzoic acid

• ChemBase ID: 242754
• Molecular Formular: C9H9ClO2
• Molecular Mass: 184.61956
• Monoisotopic Mass: 184.02910721
• SMILES: c1(cc(c(cc1Cl)C)C)C(=O)O
• Canonical SMILES: OC(=O)c1cc(C)c(cc1Cl)C
• InChI: InChI=1S/C9H9ClO2/c1-5-3-7(9(11)12)8(10)4-6(5)2/h3-4H,1-2H3,(H,11,12)
• InChIKey: XBZNOTXVXOPTJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4,5-dimethylbenzoic acid
• IUPAC Traditional name: 2-chloro-4,5-dimethylbenzoic acid
• Synonyms: 2-chloro-4,5-dimethylbenzoic acid

Database IDs

• MDL Number: MFCD16817648
• PubChem SID: 164298664
• PubChem CID: 349710

CALCULATED PROPERTIES

• Acid pKa: 3.2646952
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0454111
• LogD (pH = 7.4): -0.17162605
• Log P: 3.2617161
• Molar Refractivity: 48.2014 cm^3
• Polarizability: 18.098097 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182°C
• Hydrophobicity(logP): 3.044

Product Information

• Purity: 95%