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Thiophenol

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Name

Thiophenol

EINECS 203-635-3
CAS No. 108-98-5 Density 1.079 g/cm3
PSA 38.80000 LogP 1.97530
Solubility insoluble in water Melting Point -15 °C
Formula C6H6S Boiling Point 169.1 °C at 760 mmHg
Molecular Weight 110.18 Flash Point 50.6 °C
Transport Information UN 2337 Appearance clear liquid with a repulsive odor
Safety 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. Risk Codes 10-24/25-26-41-36/37/38
Molecular Structure Molecular Structure of 108-98-5 (Thiophenol) Hazard Symbols ToxicTVeryT+
Synonyms

Mercaptobenzene;NSC 6953;Phenol, thio-;Phenyl mercaptan;Phenylthiol;Benzenethiol;

Article Data 381

Thiophenol Chemical Properties


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 

Thiophenol 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.

Thiophenol 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

Thiophenol Specification

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