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4-Ethylnitrobenzene

CAT: 0127-OR54498-01Size: 25 gDry Ice: NoHazardous: No
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CAT#:0127-OR54498-01Size:25 g
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CAS Number
100-12-9
Synonyms
1-ethyl-4-nitrobenzene
MDL Number
MFCD00007385
Purity
99%
Smiles
CCc1ccc(cc1)[N+](=O)[O-]

Chemical Information

4-Ethylnitrobenzene
CAS Number100-12-9
PubChem CID7480
IUPAC Name1-ethyl-4-nitrobenzene
Molecular FormulaC8H9NO2
Molecular Weight151.16
XLogP3
Topological Polar Surface Area45.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count11
Formal Charge0
Complexity134
SMILES
CCC1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C8H9NO2/c1-2-7-3-5-8(6-4-7)9(10)11/h3-6H,2H2,1H3
InChIKey
RESTWAHJFMZUIZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-Ethylnitrobenzene
CAS: 100-12-9
CID: 7480
Formula: C8H9NO2
MW: 151.16
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight151.16
XLogP33
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass151.063328530
Monoisotopic Mass151.063328530
Topological Polar Surface Area45.8 Ų
Heavy Atom Count11
Formal Charge0
Complexity134
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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