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

• ChemBase ID: 51735
• Molecular Formular: C10H5ClN2O
• Molecular Mass: 204.6125
• Monoisotopic Mass: 204.00904047
• SMILES: n1c(c(C#N)ccc1c1occc1)Cl
• Canonical SMILES: N#Cc1ccc(nc1Cl)c1ccco1
• InChI: InChI=1S/C10H5ClN2O/c11-10-7(6-12)3-4-8(13-10)9-2-1-5-14-9/h1-5H
• InChIKey: HMPRWDLTTCZMAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-(furan-2-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-chloro-6-(furan-2-yl)pyridine-3-carbonitrile
• Synonyms: 2-Chloro-6-(2-furyl)nicotinonitrile

Database IDs

• MDL Number: MFCD09027927
• PubChem SID: 162056498
• PubChem CID: 16740651

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5292137
• LogD (pH = 7.4): 2.5292137
• Log P: 2.5292137
• Molar Refractivity: 52.6439 cm^3
• Polarizability: 21.034803 Å^3
• Polar Surface Area: 49.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%