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Substance Name: Catechol
RN: 120-80-9
UNII: LF3AJ089DQ
InChIKey: YCIMNLLNPGFGHC-UHFFFAOYSA-N

Molecular Formula

  • C6-H6-O2

Molecular Weight

  • 110.1114
 

Classification Codes

Classification Codes

  • Agricultural Chemical
  • Fungicide, Bactericide, Wood Preservative
  • Mutation Data
  • Reproductive Effect
  • TSCA Flag TP (Subject to the Proposed TSCA Section 4 Test Rule)
  • Tumor Data

Superlist Classification Codes

  • Overall Carcinogenic Evaluation: Group 2B
  • Reportable Quantity (RQ) = 100 lb
  • TWA (5 ppm); skin; Confirmed animal carcinogen with unknown relevance to humans

Names and Synonyms

Name of Substance

  • 1,2-Benzenediol
  • 1,2-Dihydroxybenzene
  • Catechol
  • CI 76500
  • Pyrocatechin
  • Pyrocatechol

Synonyms

  • 1,2-Benzenediol
  • 1,2-Dihydroxybenzene
  • 2-Hydroxyphenol
  • 4-06-00-05557 (Beilstein Handbook Reference)
  • AI3-03995
  • Benzene, o-dihydroxy-
  • BRN 0471401
  • C.I. 76500
  • C.I. Oxidation Base 26
  • Catechin (phenol)
  • Catechol
  • Catechol (phenol)
  • CCRIS 741
  • CI 76500
  • CI Oxidation Base 26
  • Durafur developer C
  • EC 204-427-5
  • EINECS 204-427-5
  • Fouramine PCH
  • Fourrine 68
  • HSDB 1436
  • Katechol
  • Katechol [Czech]
  • NCI-C55856
  • NSC 1573
  • o-Benzenediol
  • o-Dihydroxybenzene
  • o-Dioxybenzene
  • o-Diphenol
  • o-Hydroquinone
  • o-Hydroxyphenol
  • o-Phenylenediol
  • ortho-Benzenediol
  • ortho-Dihydroxybenzene
  • ortho-Dioxybenzene
  • ortho-Hydroquinone
  • ortho-Hydroxyphenol
  • ortho-Phenylenediol
  • Oxyphenic acid
  • Pelagol Grey C
  • Phthalhydroquinone
  • Pyrocatechin
  • Pyrocatechine
  • Pyrocatechinic acid
  • Pyrocatechol
  • Pyrocatechuic acid
  • Pyrokatechin
  • Pyrokatechin [Czech]
  • Pyrokatechol
  • Pyrokatechol [Czech]
  • UNII-LF3AJ089DQ

Systematic Names

  • 1,2-Benzenediol
  • Catechol
  • Pyrocatechol

Superlist Names

  • 1,2-Benzenediol
  • Catechol
  • Pyrocatechol

Registry Numbers

CAS Registry Number

  • 120-80-9

FDA UNII

  • LF3AJ089DQ

Other Registry Numbers

  • 16474-89-8
  • 16474-90-1
  • 37349-32-9

Related Registry Number

  • 20244-21-7 (unspecified hydrochloride salt)

System Generated Number

  • 0000120809

Structure Descriptors

InChI

InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H

InChIKey

YCIMNLLNPGFGHC-UHFFFAOYSA-N

Smiles

Oc1ccccc1O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
cat LD50 oral 100mg/kg (100mg/kg)   International Polymer Science and Technology. Vol. 3, Pg. 93, 1976.
dog LD50 oral 130mg/kg (130mg/kg)   International Polymer Science and Technology. Vol. 3, Pg. 93, 1976.
dog LDLo intravenous 40mg/kg (40mg/kg)   "Handbook of Toxicology," 4 vols., Philadelphia, W.B. Saunders Co., 1956-59Vol. 1, Pg. 62, 1955.
frog LDLo parenteral 160mg/kg (160mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

PERIPHERAL NERVE AND SENSATION: SPASTIC PARALYSIS WITH OR WITHOUT SENSORY CHANGE		 Naunyn-Schmiedeberg's Archiv fuer Experimentelle Pathologie und Pharmakologie. Vol. 166, Pg. 437, 1932.
frog LDLo subcutaneous 160mg/kg (160mg/kg)   "Handbook of Toxicology," 4 vols., Philadelphia, W.B. Saunders Co., 1956-59Vol. 1, Pg. 62, 1955.
guinea pig LD50 oral 210mg/kg (210mg/kg)   Advances in Food Research. Vol. 3, Pg. 197, 1951.
guinea pig LDLo intraperitoneal 150mg/kg (150mg/kg)   "Handbook of Toxicology," 4 vols., Philadelphia, W.B. Saunders Co., 1956-59Vol. 1, Pg. 62, 1955.
guinea pig LDLo subcutaneous 200mg/kg (200mg/kg)   "Handbook of Toxicology," 4 vols., Philadelphia, W.B. Saunders Co., 1956-59Vol. 1, Pg. 62, 1955.
mammal (species unspecified) LD50 oral 240mg/kg (240mg/kg) LUNGS, THORAX, OR RESPIRATION: DYSPNEA

BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY)

BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY)		 Toksikologiya Novykh Promyshlennykh Khimicheskikh Veshchestv. Toxicology of New Industrial Chemical Substances. For English translation, see TNICS*. Vol. 15, Pg. 136, 1979.
mouse LD50 intraperitoneal 68mg/kg (68mg/kg)   Pharmacology and Toxicology Vol. 64, Pg. 247, 1989.
mouse LD50 oral 260mg/kg (260mg/kg)   Advances in Food Research. Vol. 3, Pg. 197, 1951.
mouse LD50 subcutaneous 247mg/kg (247mg/kg)   Industrial Health. Vol. 5, Pg. 143, 1967.
rabbit LD50 skin 800mg/kg (800mg/kg) SKIN AND APPENDAGES (SKIN): PRIMARY IRRITATION: AFTER TOPICAL EXPOSURE American Industrial Hygiene Association Journal. Vol. 37, Pg. 596, 1976.
rabbit LDLo oral 200mg/kg (200mg/kg) BLOOD: METHEMOGLOBINEMIA-CARBOXYHEMOGLOBIN

BLOOD: LEUKOPENIA

BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX)		 "Patty's Industrial Hygiene and Toxicology," 3rd rev. ed., Clayton, G.D., and F.E. Clayton, eds., New York, John Wiley & Sons, Inc., 1978-82. Vol. 3 originally pub. in 1979; pub. as 2n rev. ed. in 1985.Vol. 2A, Pg. 2585, 1981.
rabbit LDLo subcutaneous 225mg/kg (225mg/kg)   Journal of Agricultural and Food Chemistry. Vol. 17, Pg. 497, 1969.
rat LD50 oral 260mg/kg (260mg/kg)   Advances in Food Research. Vol. 3, Pg. 197, 1951.
rat LDLo subcutaneous 110mg/kg (110mg/kg)   Archives Internationales de Pharmacodynamie et de Therapie. Vol. 176, Pg. 193, 1968.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 105 deg C   EXP
Boiling Point 245 deg C   EXP
pKa Dissociation Constant 9.45 (none) 25 EXP
log P (octanol-water) 0.88 (none)   EXP
Water Solubility 4.61E+05 mg/L 25 EXP
Henry's Law Constant 3.14E-09 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 1.04E-10 cm3/molecule-sec 27 EXP

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