6-chloro-5-fluoropyridine-3-carbonitrile

• ChemBase ID: 93846
• Molecular Formular: C6H2ClFN2
• Molecular Mass: 156.5448832
• Monoisotopic Mass: 155.98905397
• SMILES: n1cc(cc(c1Cl)F)C#N
• Canonical SMILES: N#Cc1cnc(c(c1)F)Cl
• InChI: InChI=1S/C6H2ClFN2/c7-6-5(8)1-4(2-9)3-10-6/h1,3H
• InChIKey: RDXGTBCVXXDZSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-5-fluoropyridine-3-carbonitrile
• IUPAC Traditional name: 6-chloro-5-fluoropyridine-3-carbonitrile
• Synonyms: 6-Chloro-5-fluoropyridine-3-carbonitrile; 6-Chloro-3-cyano-5-fluoropyridine; 6-Chloro-5-fluoronicotinonitrile

Database IDs

• CAS Number: 1020253-14-8
• PubChem SID: 162080507
• PubChem CID: 46738683

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: 13.029934 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold

Product Information

• Purity: 95+%