2-[amino(phenyl)methylidene]propanedinitrile

• ChemBase ID: 42015
• Molecular Formular: C10H7N3
• Molecular Mass: 169.18268
• Monoisotopic Mass: 169.06399724
• SMILES: C(=C(c1ccccc1)N)(C#N)C#N
• Canonical SMILES: N#CC(=C(c1ccccc1)N)C#N
• InChI: InChI=1S/C10H7N3/c11-6-9(7-12)10(13)8-4-2-1-3-5-8/h1-5H,13H2
• InChIKey: OPDQNNKNESHBCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[amino(phenyl)methylidene]propanedinitrile
• IUPAC Traditional name: 2-[amino(phenyl)methylidene]propanedinitrile
• Synonyms: 2-[Amino(phenyl)methylene]malononitrile

Database IDs

• CAS Number: 3336-65-0
• MDL Number: MFCD00139205
• PubChem SID: 162046778
• PubChem CID: 737998

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7818324
• LogD (pH = 7.4): 0.7818326
• Log P: 0.7818326
• Molar Refractivity: 50.6426 cm^3
• Polarizability: 18.338081 Å^3
• Polar Surface Area: 73.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180 °C; 178-180°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%