2-Nitrobenzyl bromide

CAT: 0127-OR43609-01Size: 25 gDry Ice: NoHazardous: No

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CAT#:0127-OR43609-01Size:25 g

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CAS Number

3958-60-9

Synonyms

1- (Bromomethyl) -2-nitrobenzene, alpha-Bromo-2-nitrotoluene

MDL Number

MFCD00007184

Purity

97%

Smiles

[O-][N+](=O)c1ccccc1CBr

Chemical Information

alpha-Bromo-2-nitrotoluene

CAS Number	3958-60-9
PubChem CID	77569
IUPAC Name	1-(bromomethyl)-2-nitrobenzene
Molecular Formula	C7H6BrNO2
Molecular Weight	216.03
XLogP	2.7
Topological Polar Surface Area	45.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Heavy Atom Count	11
Formal Charge	0
Complexity	146

SMILES

C1=CC=C(C(=C1)CBr)[N+](=O)[O-]

InChI

InChI=1S/C7H6BrNO2/c8-5-6-3-1-2-4-7(6)9(10)11/h1-4H,5H2

InChIKey

HXBMIQJOSHZCFX-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 3958-60-9

CID: 77569

Formula: C7H6BrNO2

MW: 216.03

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	216.03
XLogP3	2.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	214.95819
Monoisotopic Mass	214.95819
Topological Polar Surface Area	45.8 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	146
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
OR96124-01	(2-Nitrobenzyl) triphenylphosphonium bromide
OR59814-01	3-Nitrobenzyl bromide
OR28642-01	4-Nitrobenzyl bromide
PC49076-01	2-Fluoro-4-nitrobenzyl bromide
OR400520-01	2-Bromo-3-nitrobenzyl bromide
PC4155	2-Fluoro-6-nitrobenzyl bromide
OR55196-01	2-Bromo-6-nitrobenzyl bromide
PC501172-01	2-Fluoro-3-nitrobenzyl bromide
OR401009-01	2-Chloro-4-nitrobenzyl bromide
OR401054-01	2-Iodo-3-nitrobenzyl bromide

Catalog	Name
285028-01	2-Nitrobenzyl bromide
FN38852-01	4-Nitrobenzyl bromide
FN10244-01	3-Nitrobenzyl bromide
N07450-01	O-Nitrobenzyl bromide
SBA53363-01	2-Chloro-4-nitrobenzyl bromide
HDA42034-01	4-Bromo-2-nitrobenzyl bromide
sc-251767	2-Hydroxy-5-nitrobenzyl bromide
WMB12565	2-Fluoro-3-nitrobenzyl bromide
sc-251777	2-Methoxy-5-nitrobenzyl bromide
sc-275081	(2-Nitrobenzyl) triphenylphosphonium bromide monohydrate