2-[1-(4-chlorophenyl)ethylidene]propanedinitrile

• ChemBase ID: 82599
• Molecular Formular: C11H7ClN2
• Molecular Mass: 202.63968
• Monoisotopic Mass: 202.02977591
• SMILES: N#CC(=C(c1ccc(cc1)Cl)C)C#N
• Canonical SMILES: N#CC(=C(c1ccc(cc1)Cl)C)C#N
• InChI: InChI=1S/C11H7ClN2/c1-8(10(6-13)7-14)9-2-4-11(12)5-3-9/h2-5H,1H3
• InChIKey: WJXJNOHGXBNAIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(4-chlorophenyl)ethylidene]propanedinitrile
• IUPAC Traditional name: 2-[1-(4-chlorophenyl)ethylidene]propanedinitrile
• Synonyms: 2-[1-(4-chlorophenyl)ethylidene]malononitrile

Database IDs

• CAS Number: 3111-60-2
• MDL Number: MFCD00084972
• PubChem SID: 162069718
• PubChem CID: 263676

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0759997
• LogD (pH = 7.4): 3.0759997
• Log P: 3.0759997
• Molar Refractivity: 56.1796 cm^3
• Polarizability: 20.910252 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%