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Perfluorododecanoic Acid-13C

CAT: 0572-TRC-P286257-2.5MGSize: 2.5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-P286257-2.5MGSize:2.5 mg
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CAS Number
2725398-46-7
Hazard Statement
No Data Available
Smiles
O=[13C](O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
Molecular Formula
C11¹³CHF23O2
Molecular Weight
615.09
InChI
InChI=1S/C12HF23O2/c13-2(14,1(36)37)3(15,16)4(17,18)5(19,20)6(21,22)7(23,24)8(25,26)9(27,28)10(29,30)11(31,32)12(33,34)35/h(H,36,37)/i1+1
Additionnal Information
IUPAC name: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoic-1-13C acid

Chemical Information

Perfluorododecanoic Acid-13C
CAS Number2725398-46-7
PubChem CID171380494
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluoro(113C)dodecanoic acid
Molecular FormulaC12HF23O2
Molecular Weight615.09
XLogP7.6
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count25
Rotatable Bond Count10
Heavy Atom Count37
Formal Charge0
Complexity879
SMILES
[13C](=O)(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
InChI
InChI=1S/C12HF23O2/c13-2(14,1(36)37)3(15,16)4(17,18)5(19,20)6(21,22)7(23,24)8(25,26)9(27,28)10(29,30)11(31,32)12(33,34)35/h(H,36,37)/i1+1
InChIKey
CXGONMQFMIYUJR-OUBTZVSYSA-N
Chemical Structure
2D Structure
2D structure of Perfluorododecanoic Acid-13C
CAS: 2725398-46-7
CID: 171380494
Formula: C12HF23O2
MW: 615.09
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight615.09
XLogP37.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count25
Rotatable Bond Count10
Exact Mass614.9642818
Monoisotopic Mass614.9642818
Topological Polar Surface Area37.3 Ų
Heavy Atom Count37
Formal Charge0
Complexity879
Isotope Atom Count1
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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