2-chloro-6-(propan-2-yl)pyridine-3-carbonitrile

• ChemBase ID: 50764
• Molecular Formular: C9H9ClN2
• Molecular Mass: 180.63416
• Monoisotopic Mass: 180.04542598
• SMILES: n1c(c(C#N)ccc1C(C)C)Cl
• Canonical SMILES: N#Cc1ccc(nc1Cl)C(C)C
• InChI: InChI=1S/C9H9ClN2/c1-6(2)8-4-3-7(5-11)9(10)12-8/h3-4,6H,1-2H3
• InChIKey: KZXQCYPAMGNZPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-(propan-2-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-chloro-6-isopropylpyridine-3-carbonitrile
• Synonyms: 2-Chloro-6-isopropylnicotinonitrile

Database IDs

• CAS Number: 108244-44-6
• MDL Number: MFCD14581659
• PubChem SID: 162055527
• PubChem CID: 45588432

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8107836
• LogD (pH = 7.4): 2.8107836
• Log P: 2.8107836
• Molar Refractivity: 49.2817 cm^3
• Polarizability: 18.660158 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 25 - 26 °C

Safety Information

• Storage Condition: Store at 4°C
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%