2-chloro-6-cyclopropylpyridine-3-carbonitrile

• ChemBase ID: 45194
• Molecular Formular: C9H7ClN2
• Molecular Mass: 178.61828
• Monoisotopic Mass: 178.02977591
• SMILES: c1cc(nc(c1C#N)Cl)C1CC1
• Canonical SMILES: N#Cc1ccc(nc1Cl)C1CC1
• InChI: InChI=1S/C9H7ClN2/c10-9-7(5-11)3-4-8(12-9)6-1-2-6/h3-4,6H,1-2H2
• InChIKey: POXUDNZBBBNHSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-cyclopropylpyridine-3-carbonitrile
• IUPAC Traditional name: 2-chloro-6-cyclopropylpyridine-3-carbonitrile
• Synonyms: 2-Chloro-6-cyclopropylnicotinonitrile

Database IDs

• MDL Number: MFCD13193091
• PubChem SID: 162049957
• PubChem CID: 45588422

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3470578
• LogD (pH = 7.4): 2.3470578
• Log P: 2.3470578
• Molar Refractivity: 47.4795 cm^3
• Polarizability: 17.939178 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100 - 102 °C; 100-102°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%