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1-Bromo-3-nitronaphthalene

CAT: 0127-OR1059843-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-OR1059843-01Size:100 mg
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CAS Number
7499-65-2
MDL Number
MFCD09965915
Purity
98%
Smiles
O=[N+](C1=CC(Br)=C2C=CC=CC2=C1)[O-]

Chemical Information

1-Bromo-3-nitronaphthalene
CAS Number7499-65-2
PubChem CID348403
IUPAC Name1-bromo-3-nitronaphthalene
Molecular FormulaC10H6BrNO2
Molecular Weight252.06
XLogP3.7
Topological Polar Surface Area45.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Heavy Atom Count14
Formal Charge0
Complexity229
SMILES
C1=CC=C2C(=C1)C=C(C=C2Br)[N+](=O)[O-]
InChI
InChI=1S/C10H6BrNO2/c11-10-6-8(12(13)14)5-7-3-1-2-4-9(7)10/h1-6H
InChIKey
KXCNOTIUELQJIZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-Bromo-3-nitronaphthalene
CAS: 7499-65-2
CID: 348403
Formula: C10H6BrNO2
MW: 252.06
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight252.06
XLogP33.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass250.95819
Monoisotopic Mass250.95819
Topological Polar Surface Area45.8 Ų
Heavy Atom Count14
Formal Charge0
Complexity229
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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