3,5-dichloro-4-fluorobenzoic acid

• ChemBase ID: 94842
• Molecular Formular: C7H3Cl2FO2
• Molecular Mass: 209.0019232
• Monoisotopic Mass: 207.94941292
• SMILES: Clc1c(c(cc(c1)C(=O)O)Cl)F
• Canonical SMILES: OC(=O)c1cc(Cl)c(c(c1)Cl)F
• InChI: InChI=1S/C7H3Cl2FO2/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2H,(H,11,12)
• InChIKey: CRRHVMZOOBWYRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichloro-4-fluorobenzoic acid
• IUPAC Traditional name: 3,5-dichloro-4-fluorobenzoic acid
• Synonyms: 3,5-Dichloro-4-fluorobenzoic acid

Database IDs

• CAS Number: 98191-30-1
• MDL Number: MFCD03840463
• PubChem SID: 162081496
• PubChem CID: 19971303

CALCULATED PROPERTIES

• Acid pKa: 3.9016037
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3774704
• LogD (pH = 7.4): -0.231142
• Log P: 2.98162
• Molar Refractivity: 43.1402 cm^3
• Polarizability: 16.427544 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant