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3,4-Difluoronitrobenzene

CAT: 0013-GTR19245936-01Size: 50 gDry Ice: NoHazardous: No
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CAT#:0013-GTR19245936-01Size:50 g
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Description
3,4-Difluoronitrobenzene is a biochemical reagent that can be used as a biomaterial for life science related research and as a sulfonylation reagent for organic synthesis and drug discovery.
CAS Number
369-34-6
Smiles
FC1=CC=C ([N+] ([O-]) =O) C=C1F
Molecular Formula
C6H3F2NO2
Molecular Weight
159.0903
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

1,2-Difluoro-4-nitrobenzene
CAS Number369-34-6
PubChem CID123053
IUPAC Name1,2-difluoro-4-nitrobenzene
Molecular FormulaC6H3F2NO2
Molecular Weight159.09
XLogP2.1
Topological Polar Surface Area45.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count0
Heavy Atom Count11
Formal Charge0
Complexity159
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])F)F
InChI
InChI=1S/C6H3F2NO2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H
InChIKey
RUBQQRMAWLSCCJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1,2-Difluoro-4-nitrobenzene
CAS: 369-34-6
CID: 123053
Formula: C6H3F2NO2
MW: 159.09
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight159.09
XLogP32.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count0
Exact Mass159.01318466
Monoisotopic Mass159.01318466
Topological Polar Surface Area45.8 Ų
Heavy Atom Count11
Formal Charge0
Complexity159
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