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2,6-Difluoroaniline-¹³C₆

CAT: 0572-TRC-D228411-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D228411-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1173018-45-5
Hazard Statement
No Data Available
Smiles
N[13c]1[13c](F)[13cH][13cH][13cH][13c]1F
Molecular Formula
13C6 H5 F2 N
Molecular Weight
135.063
InChI
InChI=1S/C6H5F2N/c7-4-2-1-3-5(8)6(4)9/h1-3H,9H2/i1+1,2+1,3+1,4+1,5+1,6+1
Additionnal Information
IUPAC name: 2,6-difluoro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-amine
Shipping Conditions
Room Temperature

Chemical Information

2,6-Difluoro(~13~C_6_)aniline
CAS Number1173018-45-5
PubChem CID71309350
IUPAC Name2,6-difluoro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-amine
Molecular FormulaC6H5F2N
Molecular Weight135.064
XLogP1.4
Topological Polar Surface Area26
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Heavy Atom Count9
Formal Charge0
Complexity87
SMILES
[13CH]1=[13CH][13C](=[13C]([13C](=[13CH]1)F)N)F
InChI
InChI=1S/C6H5F2N/c7-4-2-1-3-5(8)6(4)9/h1-3H,9H2/i1+1,2+1,3+1,4+1,5+1,6+1
InChIKey
ODUZJBKKYBQIBX-IDEBNGHGSA-N
Chemical Structure
2D Structure
2D structure of 2,6-Difluoro(~13~C_6_)aniline
CAS: 1173018-45-5
CID: 71309350
Formula: C6H5F2N
MW: 135.064
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight135.064
XLogP31.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass135.05913450
Monoisotopic Mass135.05913450
Topological Polar Surface Area26 Ų
Heavy Atom Count9
Formal Charge0
Complexity87.1
Isotope Atom Count6
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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