3-Isocyanobenzonitrile

Base Information

• Chemical Name: 3-Isocyanobenzonitrile
• CAS No.: 216063-63-7
• Molecular Formula: C₈H₄N₂
• Molecular Weight: 128.133
• Hs Code.: 2926909090
• European Community (EC) Number: 673-578-0
• DSSTox Substance ID: DTXSID30374781
• Nikkaji Number: J640.980F
• Wikidata: Q82163343
• Mol file: 216063-63-7.mol

Synonyms:3-isocyanobenzonitrile;216063-63-7;Benzonitrile, 3-isocyano- (9CI);3-cyano-phenylisocyanide;3-Cyanophenylisocyanide;SCHEMBL3594003;DTXSID30374781;AKOS001476136;CS-0449598;EN300-1848101;J-014171

Chemical Property of 3-Isocyanobenzonitrile

Chemical Property:

• PSA: 23.79000
• LogP: 1.33978
• XLogP3: 0.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 128.037448136
• Heavy Atom Count: 10
• Complexity: 202

Purity/Quality:

98%Min ^*data from raw suppliers

PN100097:3-Cyano-phenylisocyanide 95 ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
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MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: [C-]#[N+]C1=CC=CC(=C1)C#N

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