2-Bromo-5-nitroanisole

CAT: 0926-FB64627-01Size: 0.25 kgDry Ice: NoHazardous: No

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CAT#:0926-FB64627-01Size:0.25 kg

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CAS Number

77337-82-7

MDL Number

MFCD00041250

Smiles

COC1=C (C=CC (=C1) [N+] (=O) [O-]) Br

Molecular Formula

C7H6BrNO3

Molecular Weight

232.03 g/mol

Controlled

Chemical Information

2-Bromo-5-nitroanisole

CAS Number	77337-82-7
PubChem CID	101293
IUPAC Name	1-bromo-2-methoxy-4-nitrobenzene
Molecular Formula	C7H6BrNO3
Molecular Weight	232.03
XLogP	2.8
Topological Polar Surface Area	55.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Heavy Atom Count	12
Formal Charge	0
Complexity	171

SMILES

COC1=C(C=CC(=C1)[N+](=O)[O-])Br

InChI

InChI=1S/C7H6BrNO3/c1-12-7-4-5(9(10)11)2-3-6(7)8/h2-4H,1H3

InChIKey

NTKADLOYTKVXQN-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 77337-82-7

CID: 101293

Formula: C7H6BrNO3

MW: 232.03

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	232.03
XLogP3	2.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	230.95311
Monoisotopic Mass	230.95311
Topological Polar Surface Area	55.1 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	171
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
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PC500241-01	4-Bromo-2-fluoro-5-nitroanisole
PC500265-01	2-Bromo-4-fluoro-5-nitroanisole