CAS 79603-03-5 4-Bromo-2-nitrobenzonitrile (HCID 292535)

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Basic information

CAS: 79603-03-5
Standard SMILES: N#Cc1ccc(Br)cc1[N+](=O)[O-]
InChIKey: IOBYLOUUUJPZEO-UHFFFAOYSA-N
Molecular formula: C7H3BrN2O2
Average molar mass: 227.01 g/mol
Monoisotopic mass: 225.93778944

Names & identifiers

Preferred name: 4-Bromo-2-nitrobenzonitrile
IUPAC: 4-bromo-2-nitrobenzonitrile
English name: BENZONITRILE, 4-BROMO-2-NITRO-
Molecular formula: C7H3BrN2O2
Molecular weight: 227.01

Names & synonyms

4-bromo-2-nitrobenzonitrile79603-03-5DTXSID60303443RefChem:98101DTXCID90254575858-897-74-BROMO-2-NITRO-BENZONITRILEBenzonitrile, 4-bromo-2-nitro-MFCD000872254-BROMO-1-CYANO-2-NITROBENZENENSC1583562-cyano-5-bromonitrobenzene

Show more names

NSC 1583564-BROMO-2-NITRO-BENZONITRILE, 4-BROMO-2-NITRO- ISO 9001：2015 REACH

SCHEMBL2330159CHEMBL3431415SCHEMBL25171491TCMDC-143609CL8207EBC-13543AKOS015835491CS-W006045

Database identifiers

CAS: 79603-03-5
PubChem CID: 292535
DTXSID: DTXSID60303443
ChEMBL: CHEMBL3431415
EC Number: 858-897-7
Nikkaji: J1.346.365D

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 69.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 12
Formal charge: 0
Complexity: 229

Physicochemical properties

storage temp.: Store at room temperature
form: solid
color: Off-white
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 280 · P280-P305+P351+P338
HS Code: 2926907090 · 2926907090

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.