2-[(4-nitrophenyl)methyl]propanedinitrile

• ChemBase ID: 41858
• Molecular Formular: C10H7N3O2
• Molecular Mass: 201.18148
• Monoisotopic Mass: 201.05382648
• SMILES: c1(ccc(CC(C#N)C#N)cc1)[N+](=O)[O-]
• Canonical SMILES: N#CC(Cc1ccc(cc1)[N+](=O)[O-])C#N
• InChI: InChI=1S/C10H7N3O2/c11-6-9(7-12)5-8-1-3-10(4-2-8)13(14)15/h1-4,9H,5H2
• InChIKey: ZDSSWGOAKPAKBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-nitrophenyl)methyl]propanedinitrile
• IUPAC Traditional name: 2-[(4-nitrophenyl)methyl]propanedinitrile
• Synonyms: 2-(4-Nitrobenzyl)malononitrile

Database IDs

• CAS Number: 6731-53-9
• MDL Number: MFCD00231640
• PubChem SID: 162046621
• PubChem CID: 2764146

CALCULATED PROPERTIES

• Acid pKa: 8.496983
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.845694
• LogD (pH = 7.4): 1.8133004
• Log P: 1.8461236
• Molar Refractivity: 53.5416 cm^3
• Polarizability: 19.288874 Å^3
• Polar Surface Area: 93.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155 °C; 153-155°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%