3-chloro-5-fluoro-2-hydroxybenzoic acid

• ChemBase ID: 283043
• Molecular Formular: C7H4ClFO3
• Molecular Mass: 190.5562632
• Monoisotopic Mass: 189.98329989
• SMILES: c1(c(c(cc(c1)F)Cl)O)C(=O)O
• Canonical SMILES: Fc1cc(Cl)c(c(c1)C(=O)O)O
• InChI: InChI=1S/C7H4ClFO3/c8-5-2-3(9)1-4(6(5)10)7(11)12/h1-2,10H,(H,11,12)
• InChIKey: TUGUWXUGRHXDIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-fluoro-2-hydroxybenzoic acid
• IUPAC Traditional name: 3-chloro-5-fluoro-2-hydroxybenzoic acid
• Synonyms: 3-chloro-5-fluoro-2-hydroxybenzoic acid

Database IDs

• MDL Number: MFCD06203611
• PubChem SID: 180668574
• PubChem CID: 29078099

CALCULATED PROPERTIES

• Acid pKa: 2.2586493
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.33714825
• LogD (pH = 7.4): -0.79529333
• Log P: 2.72401
• Molar Refractivity: 40.3163 cm^3
• Polarizability: 15.114953 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 - 212°C
• Hydrophobicity(logP): 2.893

Product Information

• Purity: 95%