4,5-dichloro-2-fluorobenzoic acid

• ChemBase ID: 68008
• Molecular Formular: C7H3Cl2FO2
• Molecular Mass: 209.0019232
• Monoisotopic Mass: 207.94941292
• SMILES: C(=O)(c1c(cc(c(c1)Cl)Cl)F)O
• Canonical SMILES: OC(=O)c1cc(Cl)c(cc1F)Cl
• InChI: InChI=1S/C7H3Cl2FO2/c8-4-1-3(7(11)12)6(10)2-5(4)9/h1-2H,(H,11,12)
• InChIKey: XFOJZPTYJMXNKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dichloro-2-fluorobenzoic acid
• IUPAC Traditional name: 4,5-dichloro-2-fluorobenzoic acid
• Synonyms: 4,5-Dichloro-2-fluorobenzoic acid

Database IDs

• CAS Number: 289039-49-2
• MDL Number: MFCD00672988
• PubChem SID: 162033740
• PubChem CID: 2774015

CALCULATED PROPERTIES

• Acid pKa: 3.1506646
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6581234
• LogD (pH = 7.4): -0.47210467
• Log P: 2.98162
• Molar Refractivity: 43.1402 cm^3
• Polarizability: 16.408882 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148-150°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%