4-Nitrophenacyl bromide

CAT: 0127-OR24069Size: 25 gDry Ice: NoHazardous: No

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CAT#:0127-OR24069Size:25 g

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CAS Number

99-81-0

Synonyms

2-Bromo-1- (4-nitrophenyl) ethan-1-one, 2-Bromo-4'-nitroacetophenone

MDL Number

MFCD00007356

Purity

98%

Smiles

[O-][N+](=O)c1ccc(cc1)C(=O)CBr

Chemical Information

2-Bromo-4'-nitroacetophenone

CAS Number	99-81-0
PubChem CID	66840
IUPAC Name	2-bromo-1-(4-nitrophenyl)ethanone
Molecular Formula	C8H6BrNO3
Molecular Weight	244.04
XLogP	2.3
Topological Polar Surface Area	62.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Heavy Atom Count	13
Formal Charge	0
Complexity	206

SMILES

C1=CC(=CC=C1C(=O)CBr)[N+](=O)[O-]

InChI

InChI=1S/C8H6BrNO3/c9-5-8(11)6-1-3-7(4-2-6)10(12)13/h1-4H,5H2

InChIKey

MBUPVGIGAMCMBT-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 99-81-0

CID: 66840

Formula: C8H6BrNO3

MW: 244.04

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	244.04
XLogP3	2.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	242.95311
Monoisotopic Mass	242.95311
Topological Polar Surface Area	62.9 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	206
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
OR2385-01	2-Nitrophenacyl bromide
OR24997-01	4-Chloro-3-nitrophenacyl bromide
OR11094-01	3-Nitrophenacyl bromide
PC502377	3-Fluoro-4-methoxy-5-nitrophenacyl bromide
PC501205-01	3-Fluoro-2-nitrophenacyl bromide
PC501157	2-Fluoro-3-nitrophenacyl bromide
OR400526	2-Bromo-3-nitrophenacyl bromide
OR1024620-01	4-Propylbenzyl Bromide
OR1078100	4-Phenylazophenacyl Bromide
PC3695-01	4-Fluorobenzyl bromide

Catalog	Name
66641200	2'-Nitrophenacyl bromide
GK0150-5g	2''-Nitrophenacyl bromide
TRC-B519105-500MG	4,4'-Difluorobenzhydryl Bromide
FN63910-01	4-nitrophenylethyl bromide
433171-01	4-Methylphenethyl Bromide
433022-01	4-Methoxybenzyl Bromide
431855-01	4-Chlorobenzyl bromide
431241-01	4-Bromobenzyl Bromide
266150-01	4-Bromophenacyl bromide
161530	4-Nitrobenzyl Bromide