Pentafluorobenzoic acid

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CAS Number

602-94-8

Synonyms

Perfluorobenzoic acid

MDL Number

MFCD00002406

Purity

99%

Smiles

OC(=O)c1c(F)c(F)c(F)c(F)c1F

Chemical Information

Pentafluorobenzoic acid

Pentafluorobenzoic acid is a perfluorinated compound. It is functionally related to a benzoic acid.

CAS Number	602-94-8
PubChem CID	11770
IUPAC Name	2,3,4,5,6-pentafluorobenzoic acid
Molecular Formula	C7HF5O2
Molecular Weight	212.07
XLogP	2
Topological Polar Surface Area	37.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	1
Heavy Atom Count	14
Formal Charge	0
Complexity	220

SMILES

C1(=C(C(=C(C(=C1F)F)F)F)F)C(=O)O

InChI

InChI=1S/C7HF5O2/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h(H,13,14)

InChIKey

YZERDTREOUSUHF-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 602-94-8

CID: 11770

Formula: C7HF5O2

MW: 212.07

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	212.07
XLogP3	2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	1
Exact Mass	211.98967008
Monoisotopic Mass	211.98967008
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	220
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
PC56758-01	2,3,4,5,6-Pentafluorobenzoic anhydride
OR1071368-01	Acid-apeg6-acid
PC5530-01	Pentafluorobenzoyl chloride
PC50171-01	Pentafluorobenzoyl chloride
BIM1576-01	Okadaic acid, free acid
BIFK0050-01	Carnosic Acid, Free Acid
BIF6400-01	Fusidic acid, free acid
BIPG1004-01	Acid-PEG2-SS-PEG2-Acid
BIPG1007-01	Acid-PEG6-SS-PEG6-Acid
BIPG1005-01	Acid-PEG3-SS-PEG3-Acid

Catalog	Name
CS-M-02733	Pentafluorobenzoic acid
AR-B06663-01	Pentafluorobenzoic-13C Acid
P02900-01	Pentafluorobenzoic Acid 97%
41991-01	Pentafluorobenzoic Acid pure, 98%
sc-238300	2,3,4,5,6-Pentafluorobenzoic acid
M2859	Medronic Acid (Methylenebiphosphonic Acid, Methylenediphosphonic Acid, Methanebisphosphonic Acid, Methanediphosphonic Acid, MDP)
L2500-01	Lipoic Acid (Thioctic Acid, (±) -α-Lipoic Acid)
041005	Cacodylic Acid (dimethylarsonic acid, dimethylarsinic acid)
MBS641082-01	Lipoic Acid (Thioctic Acid, Alpha Lipoic Acid)
O8099-01	Oxalacetic Acid (Oxaloacetic acid)