1-Bromo-2-chloro-3-nitrobenzene

HCID 22736053CAS 3970-37-4

Substructure search Find similar structures

Basic information

Standard SMILES: O=[N+]([O-])c1cccc(Br)c1Cl
InChIKey: JNIDAGAFFKAPRV-UHFFFAOYSA-N
Molecular formula: C6H3BrClNO2
Average molar mass: 236.45 g/mol
Monoisotopic mass: 234.90357

Names & identifiers

Preferred name: 1-Bromo-2-chloro-3-nitrobenzene
IUPAC: 1-bromo-2-chloro-3-nitrobenzene
English name: 1-Bromo-2-chloro-3-nitrobenzene
Molecular formula: C6H3BrClNO2
Molecular weight: 236.45

Names & synonyms

1-BROMO-2-CHLORO-3-NITROBENZENE3970-37-4DTXSID50627948RefChem:75062DTXCID70578701814-473-33-Bromo-2-chloronitrobenzene1-bromo-2-chloro-3-nitro-benzeneMFCD08277301Benzene, 1-bromo-2-chloro-3-nitro-SCHEMBL1494470CL8949

Show more names

oro-3-nitrobenzene1-BROMO-2-CHLORO-3-NITROBENZENE ISO 9001：2015 REACH

AKOS015834905CS-W008709AM83152GS-40GS-4084SB37018SY035138EN300-102334

Database identifiers

CAS: 3970-37-4
PubChem CID: 22736053
DTXSID: DTXSID50627948
EC Number: 814-473-3

Properties

Computed structural properties

XLogP: 3.1
Topological polar surface area: 45.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 161

Physicochemical properties

Melting point: 57 · 57-60°C
Boiling point: 290.4 · 290.4±20.0 °C(Predicted)
Density: 1.827 · 1.827±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: Chloroform (Slightly), Methanol (Slightly)
form: Solid
color: Pale Yellow
InChI: InChI=1S/C6H3BrClNO2/c7-4-2-1-3-5(6(4)8)9(10)11/h1-3H
InChIKey: JNIDAGAFFKAPRV-UHFFFAOYSA-N
SMILES: C1(Br)=CC=CC([N+]([O-])=O)=C1Cl
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
HS Code: 2902900000 · 2902900000

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, 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)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

Safety data

hs_code: 2902900000
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Applications

Uses1-Bromo-2-chloro-3-nitrobenzene is a reagent used in pharmaceutical synthesis. Used in the synthesis of benzodiazepinone bromodomain inhibitor CPI-637 which may be applicable to cancer therapies.