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3- (2-Bromoethoxy) nitrobenzene

CAT: 0127-OR11413-01Size: 1 gDry Ice: NoHazardous: No
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CAS Number
13831-59-9
Synonyms
1- (2-Bromoethoxy) -3-nitrobenzene, 2- (3-Nitrophenoxy) ethyl bromide, 2-Bromo-3'-nitrophenetole
MDL Number
MFCD07783648
Purity
97%
Smiles
[O-][N+](=O)c1cccc(OCCBr)c1

Chemical Information

1-(2-Bromoethoxy)-3-nitrobenzene
CAS Number13831-59-9
PubChem CID269626
IUPAC Name1-(2-bromoethoxy)-3-nitrobenzene
Molecular FormulaC8H8BrNO3
Molecular Weight246.06
XLogP2.9
Topological Polar Surface Area55.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count13
Formal Charge0
Complexity171
SMILES
C1=CC(=CC(=C1)OCCBr)[N+](=O)[O-]
InChI
InChI=1S/C8H8BrNO3/c9-4-5-13-8-3-1-2-7(6-8)10(11)12/h1-3,6H,4-5H2
InChIKey
QBUSKXLDUNPEMZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-(2-Bromoethoxy)-3-nitrobenzene
CAS: 13831-59-9
CID: 269626
Formula: C8H8BrNO3
MW: 246.06
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight246.06
XLogP32.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass244.96876
Monoisotopic Mass244.96876
Topological Polar Surface Area55.1 Ų
Heavy Atom Count13
Formal Charge0
Complexity171
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
407489-011- (2-Bromoethoxy) -2-nitrobenzene
sc-3321271- (2-bromoethoxy) -3-nitrobenzene
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RQB50818-011- (2-Bromoethoxy) -4-methoxy-2-nitrobenzene
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