2-Bromo-5-nitrophenetole

CAT: 0926-FB64628-01Size: 50 gDry Ice: NoHazardous: No

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CAT#:0926-FB64628-01Size:50 g

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CAS Number

423165-33-7

MDL Number

MFCD03790890

Smiles

CCOC1=C (C=CC (=C1) [N+] (=O) [O-]) Br

Molecular Formula

C8H8BrNO3

Molecular Weight

246.06 g/mol

Controlled

Chemical Information

1-Bromo-2-ethoxy-4-nitrobenzene

CAS Number	423165-33-7
PubChem CID	22832075
IUPAC Name	1-bromo-2-ethoxy-4-nitrobenzene
Molecular Formula	C8H8BrNO3
Molecular Weight	246.06
XLogP	2.8
Topological Polar Surface Area	55.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Heavy Atom Count	13
Formal Charge	0
Complexity	183

SMILES

CCOC1=C(C=CC(=C1)[N+](=O)[O-])Br

InChI

InChI=1S/C8H8BrNO3/c1-2-13-8-5-6(10(11)12)3-4-7(8)9/h3-5H,2H2,1H3

InChIKey

ZALXYXWTUXLPBJ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 423165-33-7

CID: 22832075

Formula: C8H8BrNO3

MW: 246.06

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	246.06
XLogP3	2.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	244.96876
Monoisotopic Mass	244.96876
Topological Polar Surface Area	55.1 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	183
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

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