2,3-dichloro-4-fluorobenzoic acid

• ChemBase ID: 68590
• Molecular Formular: C7H3Cl2FO2
• Molecular Mass: 209.0019232
• Monoisotopic Mass: 207.94941292
• SMILES: C(=O)(c1c(c(c(cc1)F)Cl)Cl)O
• Canonical SMILES: OC(=O)c1ccc(c(c1Cl)Cl)F
• InChI: InChI=1S/C7H3Cl2FO2/c8-5-3(7(11)12)1-2-4(10)6(5)9/h1-2H,(H,11,12)
• InChIKey: KPFXMYOQAANDKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dichloro-4-fluorobenzoic acid
• IUPAC Traditional name: 2,3-dichloro-4-fluorobenzoic acid
• Synonyms: 2,3-Dichloro-4-fluorobenzoic acid

Database IDs

• CAS Number: 154257-76-8
• MDL Number: MFCD09835200
• PubChem SID: 162034320
• PubChem CID: 10330705

CALCULATED PROPERTIES

• Acid pKa: 3.0929928
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6044967
• LogD (pH = 7.4): -0.48083478
• Log P: 2.98162
• Molar Refractivity: 43.1402 cm^3
• Polarizability: 16.446333 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%