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Basic information

  • Name:

  • Thiophenol

  • CAS No.:

  • 108-98-5

  • Formula:
  • C6H6S
  • Synonyms:
  • Mercaptobenzene;NSC 6953;Phenol, thio-;Phenyl mercaptan;Phenylthiol;Benzenethiol;

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Chemistry


IUPAC Name: Benzenethiol
Canonical SMILES: C1=CC=C(C=C1)S
InChI: InChI=1S/C6H6S/c7-6-4-2-1-3-5-6/h1-5,7H
InChIKey: RMVRSNDYEFQCLF-UHFFFAOYSA-N
Molecular Weight: 110.17684 [g/mol]
Molecular Formula: C6H6S
XLogP3: 2.5 
EINECS: 203-635-3
Product Categories: Intermediates; Phenol & Thiophenol & Mercaptan; thiol Flavor 
Stability: Stable. Flammable. May form explosive mixtures with air. Stench. Incompatible with strong oxidizing agents.
storage temp.: Store at RT.
Water Solubility: insoluble
Sensitive: Stench
Appearance: clear liquid with a repulsive odor
Melting Point: -15 °C
Index of Refraction: 1.589
Molar Refractivity: 34.42 cm3
Molar Volume: 102 cm3
Surface Tension: 39.4 dyne/cm
Density: 1.079 g/cm3
Flash Point: 50.6 °C
Enthalpy of Vaporization: 39.93 kJ/mol
Boiling Point: 169.1 °C at 760 mmHg
Vapour Pressure: 2.07 mmHg at 25 °C
Classification Code of Thiophenol (CAS NO.108-98-5): Anthelmintics; Anti-Infective Agents; Antinematodal agents; Antiparasitic Agents; Reproductive Effect; Skin / Eye Irritant 

Toxicity Data With Reference

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) LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE		 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

BEHAVIORAL: ATAXIA

LUNGS, THORAX, OR RESPIRATION: CYANOSIS		 American Industrial Hygiene Association Journal. Vol. 19, Pg. 171, 1958.
rat LC50 inhalation 33ppm/4H (33ppm) LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE		 American Industrial Hygiene Association Journal. Vol. 19, Pg. 171, 1958.
rat LD50 intraperitoneal 9800ug/kg (9.8mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: COMA

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

BEHAVIORAL: COMA

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION		 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.

Safety Profile

Poison by ingestion, inhalation, skin contact, and intraperitoneal routes. A severe eye irritant. Can cause severe dermatitis. Exposure may cause headache and dizziness. When heated to decomposition or on contact with acids it emits toxic fumes of SOx.
Hazard Codes:ToxicTVeryT+
Risk Statements: 10-24/25-26-41-36/37/38 
R10:Flammable. 
R24:Toxic in contact with skin. 
R25 :Toxic if swallowed. 
R26:Very toxic by inhalation. 
R41:Risk of serious damage to the eyes. 
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 23-26-28-36/37/39-45-28A-16 
S22:Do not breathe dust. 
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. 
S28:After contact with skin, wash immediately with plenty of soap-suds. 
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection. 
S16:Keep away from sources of ignition. 
S45:In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
RIDADR: UN 2337 6.1/PG 1
WGK Germany: 3
RTECS: DC0525000
Hazard Note: Toxic/Stench
HazardClass: 6.1
PackingGroup: I

Specification

  Thiophenol (CAS NO.108-98-5), its Synonyms are Benzene, mercapto- ; Benzenethiol ; Mercaptobenzene ; Phenol, thio- ; Phenyl mercaptan ; Phenylmercaptan ; Phenylthiol ; Thiofenol .

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