1-methyl-1H-imidazole-4,5-dicarbonitrile

• ChemBase ID: 57551
• Molecular Formular: C6H4N4
• Molecular Mass: 132.12276
• Monoisotopic Mass: 132.04359615
• SMILES: n1c(c(n(c1)C)C#N)C#N
• Canonical SMILES: N#Cc1c(C#N)ncn1C
• InChI: InChI=1S/C6H4N4/c1-10-4-9-5(2-7)6(10)3-8/h4H,1H3
• InChIKey: SUOVGHDPXJUFME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-imidazole-4,5-dicarbonitrile
• IUPAC Traditional name: 1-methylimidazole-4,5-dicarbonitrile
• Synonyms: 1-Methyl-1H-imidazole-4,5-dicarbonitrile; 4,5-Dicyano-1-methyl-1H-imidazole; 4,5-Dicyano-1-methylimidazole; 1-Methylimidazole-4,5-dicarbonitrile; 1-甲基-1H-咪唑-4,5-二甲腈

Database IDs

• CAS Number: 19485-35-9
• MDL Number: MFCD01567299
• PubChem SID: 162062314
• PubChem CID: 583268

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.09649559
• LogD (pH = 7.4): 0.09649568
• Log P: 0.09649569
• Molar Refractivity: 34.8582 cm^3
• Polarizability: 12.617883 Å^3
• Polar Surface Area: 65.4 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81-83°C; 83-86°C
• Boiling Point: 148-150°C/0.5mm

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%