Pentafluorophenol

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CAS Number

771-61-9

Synonyms

Perfluorophenol

MDL Number

MFCD00002156

Purity

99%

Smiles

Oc1c(F)c(F)c(F)c(F)c1F

Notes

Useful reagent for peptide coupling via the reactive PFP esters, often prepared by carbodiimide coupling.

Chemical Information

Pentafluorophenol

RN given refers to parent cpd; structure given in first source

CAS Number	771-61-9
PubChem CID	13041
IUPAC Name	2,3,4,5,6-pentafluorophenol
Molecular Formula	C6HF5O
Molecular Weight	184.06
XLogP	3.2
Topological Polar Surface Area	20.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	0
Heavy Atom Count	12
Formal Charge	0
Complexity	150

SMILES

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

InChI

InChI=1S/C6HF5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H

InChIKey

XBNGYFFABRKICK-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 771-61-9

CID: 13041

Formula: C6HF5O

MW: 184.06

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	184.06
XLogP3	3.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	0
Exact Mass	183.99475546
Monoisotopic Mass	183.99475546
Topological Polar Surface Area	20.2 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	150
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
PC8848-01	Pentafluorophenyl trifluoroacetate
PC10318	Pentafluorophenyl phenylmethanesulphonate
PC2086	Pentafluorophenyl Biotinamidopentanoate
PC10316-01	Pentafluorophenyl ethanesulphonate
PC4610-01	Pentafluorophenyl acrylate
PC109136-01	Pentafluorophenyl Chlorothionoformate
PC108161	Pentafluorophenyl fluorosulfonate
PC8504-01	Pentafluorophenyl nicotinate
PC2474	(Pentafluorophenyl) dimethylsilane
PC4318-01	Pentafluorophenyl methacrylate

Catalog	Name
FP01489-01	Pentafluorophenol
P03130	Pentafluorophenol 97%
13585-01	Pentafluorophenol (PFP) extrapure, 99%
230849-01	2,3,4,5,6-Pentafluorophenol 99+% (GC)