CAS 89642-49-9 4-Bromo-3-nitrobenzonitrile (HCID 3926861)

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Basic information

CAS: 89642-49-9
Standard SMILES: N#Cc1ccc(Br)c([N+](=O)[O-])c1
InChIKey: FXRMUJPWDOLCLX-UHFFFAOYSA-N
Molecular formula: C7H3BrN2O2
Average molar mass: 227.01 g/mol
Monoisotopic mass: 225.93778944

Names & identifiers

Preferred name: 4-Bromo-3-nitrobenzonitrile
IUPAC: 4-bromo-3-nitrobenzonitrile
English name: 4-Bromo-3-nitrobenzonitrile
Molecular formula: C7H3BrN2O2
Molecular weight: 227.01

Names & synonyms

4-Bromo-3-nitrobenzonitrile89642-49-9DTXSID70398007RefChem:290894DTXCID30348866640-536-82-Bromo-5-cyanonitrobenzene3-NITRO-4-BROMOBENZONITRILEMFCD00982006SCHEMBL3957714-Bromo-3-nitrobenzonitrile, 97%AKOS008968197

Show more names

Benzonitrile, 4-bromo-3-nitro-4-Bromo-3-nitrobenzonitrile 97%4-BROMO-3-NITROBENZONITRILE ISO 9001：2015 REACH

SY006703B4708CS-0041914EN300-3014814-bromanyl-3-nitro-benzenecarbonitrileFB55388DS-13412DB-081688

Database identifiers

CAS: 89642-49-9
PubChem CID: 3926861
DTXSID: DTXSID70398007
EC Number: 640-536-8

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: 116 · 116-120 °C
Boiling point: 269 ℃ · 269℃
Density: 1.81 · 1.81
Flash point: 116 ℃ · 116℃
storage temp.: 2 · 2-8°C
form: powder to crystal
color: White to Light yellow to Light orange
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 280 · P280-P305+P351+P338
WGK Germany: 3 · 3
HS Code: 2926907090 · 2926907090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302+H312+H332 (25%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

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

Aggregated GHS information provided per 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (50%)

Safety data

wgk: 3
hs_code: 2926907090
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302
Precautionary statements: P280-P305+P351+P338

Chemistry & industry

Applications · 1 item

Uses4-Bromo-3-nitrobenzenenitrile is an important intermediate in organic synthesis. Because it has two second-class substituents, nitro and cyano, on its aromatic ring, as well as a bromine that can participate in the reaction, these two compounds have broad application prospects in the field of organic synthesis.