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Substance Name: Thiophenol
RN: 108-98-5
UNII: 7K011JR4T0
InChIKey: RMVRSNDYEFQCLF-UHFFFAOYSA-N

Molecular Formula

  • C6-H6-S

Molecular Weight

  • 110.1794
 

Classification Codes

Classification Codes

  • Anthelmintics
  • Anti-Infective Agents
  • Antinematodal Agents
  • Antiparasitic Agents
  • Reproductive Effect
  • Skin / Eye Irritant

Superlist Classification Codes

  • Reportable Quantity (RQ) = 100 lb
  • Threshold Planning Quantity (TPQ) = 500 lb
  • TWA (0.5 ppm)

Names and Synonyms

Name of Substance

  • Thiophenol

Synonyms

  • 4-06-00-01463 (Beilstein Handbook Reference)
  • AI3-15418
  • Benzene, mercapto-
  • Benzenethiol
  • BRN 0506523
  • CCRIS 8922
  • EC 203-635-3
  • EINECS 203-635-3
  • FEMA No. 3616
  • HSDB 5387
  • Mercaptobenzene
  • NSC 6953
  • Phenol, thio-
  • Phenyl mercaptan
  • Phenylmercaptan
  • Phenylthiol
  • RCRA waste number P014
  • Thiofenol
  • Thiofenol [Czech]
  • Thiophenol
  • UNII-7K011JR4T0
  • USAF XR-19

Systematic Name

  • Benzenethiol

Superlist Names

  • Benzenethiol
  • Phenyl mercaptan
  • Phenyl mercaptan [UN2337] [Poison]
  • RCRA waste no. P014
  • Thiophenol
  • UN2337

Registry Numbers

CAS Registry Number

  • 108-98-5

FDA UNII

  • 7K011JR4T0

Other Registry Number

  • 1429189-89-8

Related Registry Number

  • 930-69-8 (hydrochloride salt)

System Generated Number

  • 0000108985

Structure Descriptors

InChI

1S/C6H6S/c7-6-4-2-1-3-5-6/h1-5,7H

InChIKey

RMVRSNDYEFQCLF-UHFFFAOYSA-N

Smiles

c1(ccccc1)S

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
bird - wild LD50 oral 24mg/kg (24mg/kg)   Toxicology and Applied Pharmacology. Vol. 21, Pg. 315, 1972.
mouse LC50 inhalation 28ppm/4H (28ppm) SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION
American Industrial Hygiene Association Journal. Vol. 19, Pg. 171, 1958.
mouse LD50 intraperitoneal 25mg/kg (25mg/kg)   National Technical Information Service. Vol. AD277-689,
mouse LD50 oral 267mg/kg (267mg/kg) BEHAVIORAL: ATAXIA

LUNGS, THORAX, OR RESPIRATION: DYSPNEA

GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA"
National Technical Information Service. Vol. OTS0557376,
rabbit LD50 skin 134mg/kg (134mg/kg) BEHAVIORAL: MUSCLE WEAKNESS

LUNGS, THORAX, OR RESPIRATION: CYANOSIS

BEHAVIORAL: ATAXIA
American Industrial Hygiene Association Journal. Vol. 19, Pg. 171, 1958.
rat LC50 inhalation 33ppm/4H (33ppm) SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION
American Industrial Hygiene Association Journal. Vol. 19, Pg. 171, 1958.
rat LD50 intraperitoneal 9800ug/kg (9.8mg/kg) BEHAVIORAL: COMA

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION
American Industrial Hygiene Association Journal. Vol. 19, Pg. 171, 1958.
rat LD50 oral 46200ug/kg (46.2mg/kg) LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: COMA
American Industrial Hygiene Association Journal. Vol. 19, Pg. 171, 1958.
rat LD50 skin 300mg/kg (300mg/kg) BEHAVIORAL: TREMOR

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION

SKIN AND APPENDAGES (SKIN): PRIMARY IRRITATION: AFTER TOPICAL EXPOSURE
American Industrial Hygiene Association Journal. Vol. 19, Pg. 171, 1958.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point -1.49E+01 deg C   EXP
Boiling Point 169.1 deg C   EXP
pKa Dissociation Constant 6.615 (none)   EXP
log P (octanol-water) 2.52 (none)   EXP
Water Solubility 835 mg/L 25 EXP
Vapor Pressure 1.93 mm Hg 25 EXP
Henry's Law Constant 3.35E-04 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 1.12E-11 cm3/molecule-sec 25 EXP

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