4-Bromo-3,5-dinitroaniline

CAT: 0926-FB67143-01Size: 1000 mgDry Ice: NoHazardous: No

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CAT#:0926-FB67143-01Size:1000 mg

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CAS Number

62554-90-9

Smiles

C1=C (C=C (C (=C1[N+] (=O) [O-]) N) [N+] (=O) [O-]) Br

Molecular Formula

C6H4BrN3O4

Molecular Weight

262.02 g/mol

Controlled

Chemical Information

4-Bromo-2,6-dinitroaniline

CAS Number	62554-90-9
PubChem CID	3746608
IUPAC Name	4-bromo-2,6-dinitroaniline
Molecular Formula	C6H4BrN3O4
Molecular Weight	262.02
XLogP	2.5
Topological Polar Surface Area	118
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	0
Heavy Atom Count	14
Formal Charge	0
Complexity	226

SMILES

C1=C(C=C(C(=C1[N+](=O)[O-])N)[N+](=O)[O-])Br

InChI

InChI=1S/C6H4BrN3O4/c7-3-1-4(9(11)12)6(8)5(2-3)10(13)14/h1-2H,8H2

InChIKey

IIUAAKYBFINVAD-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 62554-90-9

CID: 3746608

Formula: C6H4BrN3O4

MW: 262.02

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	262.02
XLogP3	2.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	0
Exact Mass	260.93852
Monoisotopic Mass	260.93852
Topological Polar Surface Area	118 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	226
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
FD32324-01	3,5-Dinitroaniline
FD67431-01	2,4-Dimethyl-3,5-dinitroaniline
FD146275-01	2,4-Dinitroaniline
QBA31831-01	3,4-Dimethyl-2,6-dinitroaniline
FM25629	N-Methyl-2,4-dinitroaniline
ZPA63324	3-Bromo-4,5-difluoronitrobenzene
STB35240	4-Bromo-3,5-difluoropyridine
NB67655-01	4-Bromo-3,5-dichloropyridine
WCA94214-01	3-Bromo-4,5-dimethylphenol
HXC02608-01	4-Bromo-3,5-difluorobenzodifluoride