2,4-dichloro-3-cyano-5-fluorobenzoic acid

• ChemBase ID: 291801
• Molecular Formular: C8H2Cl2FNO2
• Molecular Mass: 234.0113832
• Monoisotopic Mass: 232.94466189
• SMILES: O=C(O)c1cc(F)c(Cl)c(C#N)c1Cl
• Canonical SMILES: N#Cc1c(Cl)c(cc(c1Cl)F)C(=O)O
• InChI: InChI=1S/C8H2Cl2FNO2/c9-6-3(8(13)14)1-5(11)7(10)4(6)2-12/h1H,(H,13,14)
• InChIKey: PAJAHSZQWFSIFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-3-cyano-5-fluorobenzoic acid
• IUPAC Traditional name: 2,4-dichloro-3-cyano-5-fluorobenzoic acid
• Synonyms: 2,4-Dichloro-3-cyano-5-fluorobenzoic acid

Database IDs

• CAS Number: 117528-58-2
• MDL Number: MFCD18801150
• PubChem SID: 180677332
• PubChem CID: 10900541

CALCULATED PROPERTIES

• Acid pKa: 2.666063
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.08289956
• LogD (pH = 7.4): -0.665451
• Log P: 2.837716
• Molar Refractivity: 48.8618 cm^3
• Polarizability: 18.327202 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%