CAS 56433-01-3 2-(Bromomethyl)-1-chloro-3-nitrobenzene (HCID 91858)

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Basic information

CAS: 56433-01-3
Standard SMILES: O=[N+]([O-])c1cccc(Cl)c1CBr
InChIKey: MAIVNONTLACJOK-UHFFFAOYSA-N
Molecular formula: C7H5BrClNO2
Average molar mass: 250.48 g/mol
Monoisotopic mass: 248.91921818

Names & identifiers

Preferred name: 2-(Bromomethyl)-1-chloro-3-nitrobenzene
IUPAC: 2-(bromomethyl)-1-chloro-3-nitrobenzene
English name: 2-(bromomethyl)-1-chloro-3-nitrobenzene
Molecular formula: C7H5BrClNO2
Molecular weight: 250.48

Names & synonyms

2-(Bromomethyl)-1-chloro-3-nitrobenzene56433-01-3EINECS 260-179-8DTXSID80204988RefChem:459926DTXCID10127479260-179-86-CHLORO-2-NITROBENZYL BROMIDE2-chloro-6-nitrobenzyl bromideMFCD000554082-(bromomethyl)-1-chloro-3-nitro-benzene6-Chloro-2-nitrobenzylbromide

Show more names

Benzene, 2-(bromomethyl)-1-chloro-3-nitro-SCHEMBL844236NIOSH/CY9039000SCHEMBL31148323ALBB-031718alpha-bromo-2-chloro-6-nitrotolueneBenzyl bromide, 2-chloro-6-nitro-STL182766

Database identifiers

CAS: 56433-01-3
PubChem CID: 91858
DTXSID: DTXSID80204988
EC Number: 260-179-8
Nikkaji: J296.673E

Properties

Computed structural properties

XLogP: 3.3
Topological polar surface area: 45.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 173

Physicochemical properties

Density: 1.755 · 1.755
refractive index: 1.611 · 1.6110 (estimate)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
Appearance: Light yellow to yellow Solid
InChI: InChI=1S/C7H5BrClNO2/c8-4-5-6(9)2-1-3-7(5)10(11)12/h1-3H,4H2
InChIKey: MAIVNONTLACJOK-UHFFFAOYSA-N
SMILES: C1(Cl)=CC=CC([N+]([O-])=O)=C1CBr
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 302 · H302-H314
Precautionary statements: 280 · P280-P305+P351+P338-P310
HS Code: 2903998090 · 2903998090

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P330, P363, 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 CategoriesAcute Tox. 4 (100%)

Safety data

hs_code: 2903998090
Signal word: Danger
Symbol(GHS): GHS05
Hazard statements: H302-H314
Precautionary statements: P280-P305+P351+P338-P310

Chemistry & industry

Applications

Uses2-(Bromomethyl)-1-chloro-3-nitrobenzene is a reactant in the synthesis of cyclic hydroxamic acid PF-04859989, a potent and selective inhibitor of human and rat Kynurenine aminotransferase II (KAT II) for treatment of schizophrenia.