ChemicalBook CAS DataBase List 771-61-9

771-61-9

Name	Pentafluorophenol
CAS	771-61-9
EINECS(EC#)	212-235-8
Molecular Formula	C6HF5O
MDL Number	MFCD00002156
Molecular Weight	184.06
MOL File	771-61-9.mol

Synonyms

2,3,4,5,6-PENTAFLUOROHYDROXYBENZENE 2,3,4,5,6-PENTAFLUOROPHENOL HOPFP PENTAFLUOROPHENOL PERFLUOROPHENOL PFP-OH C6F5OH pentafluoro-pheno phenol,pentafluoro- PENTAFLUOROPHENOL, 1X1ML, CH2CL2, 2000UG /ML PENTAFLUOROPHENOL, 1000MG,NEAT PENTAFLUOROPHENOL, 99+% Pentaflurophenol 2,3,4,5,6-pentafluorophenol solution pentafluorophenol solution PENTAFLUORPHENOL PFP SSI(R) Unions Coupling SSI(R) to Waters Hydroxypentafluorobenzene

Chemical Properties

Appearance	White solid
Melting point	34-36 °C (lit.)
Boiling point	143 °C (lit.)
density	1.757
refractive index	1.4270
Fp	162 °F
storage temp.	Store in dark!
solubility	Chloroform (Slightly), Methanol (Slightly)
form	Low Melting Crystalline Solid
pka	5.50±0.33(Predicted)
color	White to almost white
Specific Gravity	1.757
Stability:	Stable. Incompatible with strong oxidizing agents, bases, acid chlorides, acid anhydrides.
Water Solubility	soluble
BRN	1912584
InChI	1S/C6HF5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H
InChIKey	XBNGYFFABRKICK-UHFFFAOYSA-N
SMILES	Oc1c(F)c(F)c(F)c(F)c1F
CAS DataBase Reference	771-61-9(CAS DataBase Reference)
NIST Chemistry Reference	Phenol, pentafluoro-(771-61-9)
EPA Substance Registry System	771-61-9(EPA Substance)

Safety Data

Symbol(GHS)	GHS07
Signal word	Warning
Hazard statements	H302+H312
Precautionary statements	P264-P270-P280-P301+P312-P302+P352+P312-P362+P364
Hazard Codes	Xi,T,C
Risk Statements	R36/37/38:Irritating to eyes, respiratory system and skin . R34:Causes burns. R20/21/22:Harmful by inhalation, in contact with skin and if swallowed . R63:Possible risk of harm to the unborn child. R43:May cause sensitization by skin contact. R23/24/25:Toxic by inhalation, in contact with skin and if swallowed . R45:May cause cancer. less more
Safety Statements	S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice . S36:Wear suitable protective clothing . S45:In case of accident or if you feel unwell, seek medical advice immediately (show label where possible) . S36/37/39:Wear suitable protective clothing, gloves and eye/face protection . S36/37:Wear suitable protective clothing and gloves . S24/25:Avoid contact with skin and eyes . S23:Do not breathe gas/fumes/vapor/spray (appropriate wording to be specified by the manufacturer) . S53:Avoid exposure-obtain special instruction before use . less more
RIDADR	2811
WGK Germany	3
RTECS	SM6680000
F	3
Hazard Note	Toxic/Irritant
TSCA	T
REACH Registrations	Active
HazardClass	8
PackingGroup	III
HS Code	29081000
Storage Class	11 - Combustible Solids
Hazard Classifications	Acute Tox. 4 Dermal Acute Tox. 4 Oral
Toxicity	LD50 scu-rat: 322 mg/kg IZSBAI 3,91,65 less more

Hazard Information

Chemical Properties

White solid

Uses

Used for the preparation of pentafluorophenyl esters for peptide synthesis

Application

Pentafluorophenol can be used as a reactant to synthesize pentafluorophenyl esters from:

N-protected amino acid in the presence of dicyclohexylcarbodiimide and ethyl acetate.
t-Butoxycarbonyl-L-alanylglycinein the presence of 1-ethyl-(3-dimethylaminopropyl)carbodiimide hydrochloride.
Aliphatic dicarboxylic acids in the presence of pyridine, diisopropylcarbodiimide, and acetonitrile.

It can also be used as a reactant to synthesize pentafluorophenyl formate which can be used as a formylating agent in organic synthesis.

Synthesis Reference(s)

The Journal of Organic Chemistry, 54, p. 5502, 1989 DOI: 10.1021/jo00284a022

General Description

Pentafluorophenol is widely used as a precursor in both solution and solid-phase peptide synthesis. It is also involved in the preparation of aromatic fluoro derivatives.

reaction suitability

reaction type: Addition Reactions

Safety Profile

scu-rat LD50:322 mg/kg IZSBAI 3,91,65

Purification Methods

It is a hygroscopic low melting solid not freely soluble in H2O. Purify it by distillation, preferably in a vacuum [Forbes et al. J Chem Soc 2019 1959, IR and pKa: Birchall & Haszeldine J Chem Soc 13 1959]. IRofafilmhas max 3600 (OH) and 1575 (fluoroaromatic breathing) cm-1 . The benzoyl derivative has m 74-75o, 3,4-dinitrobenzoyl derivative has m 107o, the tosylate has m 64-65o (from EtOH) and the K salt crystallises from Me2CO, m 242o(dec), with 1H2O-salt the m is 248o(dec) and the 2H2O-salt has m 245o(dec). [Beilstein 6 IV 782.]

Material Safety Data Sheet(MSDS)

Questions And Answer

Spectrum Detail

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