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Pentadecafluorooctanoic acid

CAT: 0926-AAA33567-01Size: 50 gDry Ice: NoHazardous: No
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CAT#:0926-AAA33567-01Size:50 g
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CAS Number
335-67-1
MDL Number
MFCD00004174
Smiles
C (=O) (C (C (C (C (C (C (C (F) (F) F) (F) F) (F) F) (F) F) (F) F) (F) F) (F) F) O
Molecular Formula
C8HF15O2
Molecular Weight
414.07 g/mol
Controlled
No

Chemical Information

Perfluorooctanoic acid

Perfluorooctanoic Acid (PFOA) can cause cancer according to The National Toxicology Program. It can cause developmental toxicity according to The Environmental Protection Agency (EPA).

CAS Number335-67-1
PubChem CID9554
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoic acid
Molecular FormulaC8HF15O2
Molecular Weight414.07
XLogP4.9
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count17
Rotatable Bond Count6
Heavy Atom Count25
Formal Charge0
Complexity530
SMILES
C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
InChI
InChI=1S/C8HF15O2/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h(H,24,25)
InChIKey
SNGREZUHAYWORS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Perfluorooctanoic acid
CAS: 335-67-1
CID: 9554
Formula: C8HF15O2
MW: 414.07
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight414.07
XLogP34.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count17
Rotatable Bond Count6
Exact Mass413.9737017
Monoisotopic Mass413.9737017
Topological Polar Surface Area37.3 Ų
Heavy Atom Count25
Formal Charge0
Complexity530
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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