3-(5-chloropyridin-2-yl)-3-oxopropanenitrile

• ChemBase ID: 61641
• Molecular Formular: C8H5ClN2O
• Molecular Mass: 180.5911
• Monoisotopic Mass: 180.00904047
• SMILES: n1c(C(=O)CC#N)ccc(c1)Cl
• Canonical SMILES: N#CCC(=O)c1ccc(cn1)Cl
• InChI: InChI=1S/C8H5ClN2O/c9-6-1-2-7(11-5-6)8(12)3-4-10/h1-2,5H,3H2
• InChIKey: OKGMUQGXZMBDMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-chloropyridin-2-yl)-3-oxopropanenitrile
• IUPAC Traditional name: 3-(5-chloropyridin-2-yl)-3-oxopropanenitrile
• Synonyms: 3-(5-Chloropyridin-2-yl)-3-oxopropanenitrile

Database IDs

• MDL Number: MFCD15526709
• PubChem SID: 162027382
• PubChem CID: 56773853

CALCULATED PROPERTIES

• Acid pKa: 7.6360493
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2501187
• LogD (pH = 7.4): 1.0546777
• Log P: 1.2532933
• Molar Refractivity: 44.0601 cm^3
• Polarizability: 16.80232 Å^3
• Polar Surface Area: 53.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123 °C; 121-123°C

Safety Information

• Storage Condition: Store under N2 at 4°C
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%