2-chloro-4-fluoro-5-methylbenzoic acid

• ChemBase ID: 238131
• Molecular Formular: C8H6ClFO2
• Molecular Mass: 188.5834432
• Monoisotopic Mass: 188.00403533
• SMILES: c1(c(cc(c(c1)C)F)Cl)C(=O)O
• Canonical SMILES: OC(=O)c1cc(C)c(cc1Cl)F
• InChI: InChI=1S/C8H6ClFO2/c1-4-2-5(8(11)12)6(9)3-7(4)10/h2-3H,1H3,(H,11,12)
• InChIKey: MAPVKGJYOAKBDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-fluoro-5-methylbenzoic acid
• IUPAC Traditional name: 2-chloro-4-fluoro-5-methylbenzoic acid
• Synonyms: 2-chloro-4-fluoro-5-methylbenzoic acid

Database IDs

• MDL Number: MFCD20658460
• PubChem SID: 164294041
• PubChem CID: 23284674

CALCULATED PROPERTIES

• Acid pKa: 3.2259755
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6381397
• LogD (pH = 7.4): -0.54976314
• Log P: 2.8909967
• Molar Refractivity: 43.3766 cm^3
• Polarizability: 16.13924 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 2.772

Product Information

• Purity: 95%