5-nitro-2-(1H-pyrrol-1-yl)benzonitrile

Base Information

• Chemical Name: 5-nitro-2-(1H-pyrrol-1-yl)benzonitrile
• CAS No.: 106981-59-3
• Molecular Formula: C11H7 N3 O2
• Molecular Weight: 213.19
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID20378975
• Wikidata: Q82168600
• Mol file: 106981-59-3.mol

Synonyms:5-nitro-2-(1H-pyrrol-1-yl)benzonitrile;106981-59-3;5-nitro-2-pyrrol-1-ylbenzonitrile;N-(2-Cyano-4-nitrophenyl)pyrrole;Benzonitrile,5-nitro-2-(1H-pyrrol-1-yl)-;Maybridge1_000610;Oprea1_442648;SCHEMBL10914504;HMS543D16;DTXSID20378975;XRQUENNYLRJZDX-UHFFFAOYSA-N;BBL022251;CCG-44262;MFCD00052251;STK895319;AKOS001476700;CS-0339524;FT-0620684;SR-01000634109-1;W-204619

Chemical Property of 5-nitro-2-(1H-pyrrol-1-yl)benzonitrile

Chemical Property:

• Vapor Pressure: 2.82E-06mmHg at 25°C
• Melting Point: 96 °C
• Boiling Point: 389.6°Cat760mmHg
• PKA: -6.86±0.70(Predicted)
• Flash Point: 189.4°C
• PSA: 74.54000
• Density: 1.28g/cm³
• LogP: 2.78038
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 213.053826475
• Heavy Atom Count: 16
• Complexity: 311

Purity/Quality:

98%min ^*data from raw suppliers

5-Nitro-2-(1H-pyrrol-1-yl)benzonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.
• Hazard Codes: Xn:Harmful
• Statements: R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.
• Safety Statements: S36/37:Wear suitable protective clothing and gloves.

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CN(C=C1)C2=C(C=C(C=C2)[N+](=O)[O-])C#N