2,3-dichloro-4-fluorobenzonitrile

• ChemBase ID: 248984
• Molecular Formular: C7H2Cl2FN
• Molecular Mass: 190.0018832
• Monoisotopic Mass: 188.95483265
• SMILES: c1(c(c(C#N)ccc1F)Cl)Cl
• Canonical SMILES: N#Cc1ccc(c(c1Cl)Cl)F
• InChI: InChI=1S/C7H2Cl2FN/c8-6-4(3-11)1-2-5(10)7(6)9/h1-2H
• InChIKey: HMSAYXDLODTUNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dichloro-4-fluorobenzonitrile
• IUPAC Traditional name: 2,3-dichloro-4-fluorobenzonitrile
• Synonyms: 2,3-dichloro-4-fluorobenzonitrile

Database IDs

• MDL Number: MFCD19690560
• PubChem SID: 164304894
• PubChem CID: 22378515

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1801333
• LogD (pH = 7.4): 3.1801333
• Log P: 3.1801333
• Molar Refractivity: 41.6056 cm^3
• Polarizability: 15.801263 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65 - 67°C
• Hydrophobicity(logP): 2.894

Product Information

• Purity: 95%