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1-Butoxy-2-nitrobenzene

CAT: 0127-OR5199Size: 1 EachDry Ice: NoHazardous: No
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CAS Number
7252-51-9
MDL Number
MFCD00024228
Smiles
CCCCOc1ccccc1[N+] (=O) [O-]

Chemical Information

1-Butoxy-2-nitrobenzene
CAS Number7252-51-9
PubChem CID244270
IUPAC Name1-butoxy-2-nitrobenzene
Molecular FormulaC10H13NO3
Molecular Weight195.21
XLogP3
Topological Polar Surface Area55.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Heavy Atom Count14
Formal Charge0
Complexity179
SMILES
CCCCOC1=CC=CC=C1[N+](=O)[O-]
InChI
InChI=1S/C10H13NO3/c1-2-3-8-14-10-7-5-4-6-9(10)11(12)13/h4-7H,2-3,8H2,1H3
InChIKey
VOCILNVWSWTHNE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-Butoxy-2-nitrobenzene
CAS: 7252-51-9
CID: 244270
Formula: C10H13NO3
MW: 195.21
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight195.21
XLogP33
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Exact Mass195.08954328
Monoisotopic Mass195.08954328
Topological Polar Surface Area55.1 Ų
Heavy Atom Count14
Formal Charge0
Complexity179
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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