2-chloro-3-fluoropyridine-4-carbonitrile

• ChemBase ID: 243693
• Molecular Formular: C6H2ClFN2
• Molecular Mass: 156.5448832
• Monoisotopic Mass: 155.98905397
• SMILES: c1(c(c(C#N)ccn1)F)Cl
• Canonical SMILES: N#Cc1ccnc(c1F)Cl
• InChI: InChI=1S/C6H2ClFN2/c7-6-5(8)4(3-9)1-2-10-6/h1-2H
• InChIKey: QAOWEVASRZNFBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-fluoropyridine-4-carbonitrile
• IUPAC Traditional name: 2-chloro-3-fluoropyridine-4-carbonitrile
• Synonyms: 2-chloro-3-fluoropyridine-4-carbonitrile

Database IDs

• MDL Number: MFCD18802658
• PubChem SID: 164299603
• PubChem CID: 71757315

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5785934
• LogD (pH = 7.4): 1.5785934
• Log P: 1.5785934
• Molar Refractivity: 35.7052 cm^3
• Polarizability: 13.030974 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.169

Product Information

• Purity: 95%