2-(1-phenylethylidene)propanedinitrile

• ChemBase ID: 40833
• Molecular Formular: C11H8N2
• Molecular Mass: 168.19462
• Monoisotopic Mass: 168.06874827
• SMILES: c1cccc(c1)C(=C(C#N)C#N)C
• Canonical SMILES: N#CC(=C(c1ccccc1)C)C#N
• InChI: InChI=1S/C11H8N2/c1-9(11(7-12)8-13)10-5-3-2-4-6-10/h2-6H,1H3
• InChIKey: ZVOMMPYHGITOEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-phenylethylidene)propanedinitrile
• IUPAC Traditional name: malononitrile, A-methylbenzal
• Synonyms: 2-(1-Phenylethylidene)malononitrile

Database IDs

• CAS Number: 5447-87-0
• MDL Number: MFCD00159012
• PubChem SID: 162045596
• PubChem CID: 79530

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.471955
• LogD (pH = 7.4): 2.471955
• Log P: 2.471955
• Molar Refractivity: 51.3748 cm^3
• Polarizability: 19.055067 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96 °C; 94-96°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%