CAS 134604-07-2 2-Bromo-5-nitrobenzonitrile (HCID 7095423)

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Basic information

CAS: 134604-07-2
Standard SMILES: N#Cc1cc([N+](=O)[O-])ccc1Br
InChIKey: RKODNVITKISFKU-UHFFFAOYSA-N
Molecular formula: C7H3BrN2O2
Average molar mass: 227.01 g/mol
Monoisotopic mass: 225.93778944

Names & identifiers

Preferred name: 2-Bromo-5-nitrobenzonitrile
IUPAC: 2-bromo-5-nitrobenzonitrile
English name: 2-Bromo-5-nitrobenzonitrile
Molecular formula: C7H3BrN2O2
Molecular weight: 227.01

Names & synonyms

2-bromo-5-nitrobenzonitrile134604-07-2DTXSID60427754RefChem:257396DTXCID90378588640-292-21-cyano-2-bromo-5-nitrobenzeneMFCD002342492-bromo-5-nitro-benzonitrile2-Bromo-5-nitrobenzonitrile, 97%CK2117AKOS015834885

Show more names

2-Bromo-1-cyano-5-nitrobenzene2-Bromo-5-nitrobenzonitrile 98%1-CYANO-2-BROMO-5-NITROBENZENE ISO 9001：2015 REACH

PS-3448AC-907/25004603Benzonitrile, 2-bromo-5-nitro-bromo-5-nitrobenzonitrile2-bromo-5-nitrobenzo nitrile2-bromanyl-5-nitro-benzenecarb2-bromo-5-ni tro-benzonitrileSCHEMBL1293605

Database identifiers

CAS: 134604-07-2
PubChem CID: 7095423
DTXSID: DTXSID60427754
EC Number: 640-292-2
Nikkaji: J2.855.286F

Properties

Computed structural properties

XLogP: 2.2
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

Melting point: 118 · 118-120 °C
Boiling point: 321.1 · 321.1±32.0 °C(Predicted)
Density: 1.81 · 1.81±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
form: powder
Appearance: White to off-white Solid
Sensitive: Moisture Sensitive
InChI: InChI=1S/C7H3BrN2O2/c8-7-2-1-6(10(11)12)3-5(7)4-9/h1-3H
InChIKey: RKODNVITKISFKU-UHFFFAOYSA-N
SMILES: C(#N)C1=CC([N+]([O-])=O)=CC=C1Br
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 6 · GHS06
Signal word: Warning
Hazard statements: 301 · H301-H315-H319-H335
Precautionary statements: 261 · P261-P280a-P301+P310a-P305+P351+P338-P405-P501a

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, 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.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
ridadr: 2811
hs_code: 29269090
risk_code: 22-36/37/38
Signal word: Warning
Symbol(GHS): GHS06
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36/37-60
hazard_class: 6.1
Storage Class: 11 - Combustible Solids
packing_group: Ⅲ
Hazard statements: H301-H315-H319-H335
Precautionary statements: P261-P280a-P301+P310a-P305+P351+P338-P405-P501a

Chemistry & industry

Applications · 1 item

Uses2-Bromo-5-nitrobenzonitrile is a benzonitrile derivative. The bromine atom on its benzene ring can be used in substitution reactions; the nitro group can be used in reductive amination or sulfonation reactions. This product is widely used in organic synthesis to prepare other heterocyclic compounds.