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Substance Name: 2,3,4,5,6-Pentafluorophenol
RN: 771-61-9
UNII: A2YCF0YUHA
InChIKey: XBNGYFFABRKICK-UHFFFAOYSA-N

Molecular Formula

  • C6-H-F5-O

Molecular Weight

  • 184.063
 
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Names and Synonyms

Name of Substance

  • 2,3,4,5,6-Pentafluorophenol

Synonyms

  • EINECS 212-235-8
  • NSC 21627
  • Pentafluorophenol
  • UNII-A2YCF0YUHA

Systematic Names

  • Pentafluorophenol
  • Phenol, 2,3,4,5,6-pentafluoro-
  • Phenol, pentafluoro-

Registry Numbers

CAS Registry Number

  • 771-61-9

FDA UNII

  • A2YCF0YUHA

Related Registry Number

  • 4615-85-4 (potassium salt)

System Generated Number

  • 0000771619

Structure Descriptors

InChI

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

InChIKey

XBNGYFFABRKICK-UHFFFAOYSA-N

Smiles

c1(c(c(c(F)c(c1F)F)F)F)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mammal (species unspecified) LD50 oral 330mg/kg (330mg/kg)   Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 45(10), Pg. 16, 1980.
mammal (species unspecified) LD50 skin 1120mg/kg (1120mg/kg)   Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 45(10), Pg. 16, 1980.
mouse LD50 subcutaneous 283mg/kg (283mg/kg) BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY)

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION

BEHAVIORAL: MUSCLE WEAKNESS
Izvestiya Sibirskogo Otdeleniya Akademii Nauk SSSR, Seriya Biologomeditsinskikh Nauk. Vol. 3, Pg. 91, 1965.
rat LD50 subcutaneous 322mg/kg (322mg/kg) BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY)

BEHAVIORAL: MUSCLE WEAKNESS

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION
Izvestiya Sibirskogo Otdeleniya Akademii Nauk SSSR, Seriya Biologomeditsinskikh Nauk. Vol. 3, Pg. 91, 1965.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 32.8 deg C   EXP
Boiling Point 145.6 deg C   EXP
pKa Dissociation Constant 5.53 (none) 25 EXP
log P (octanol-water) 3.23 (none)   EXP
Water Solubility 349 mg/L 25 EST
Henry's Law Constant 1.21E-06 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 2.15E-12 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.