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Basic Information
CAS No.: 106-54-7
Name: 4-Chlorothiophenol
Article Data: 123
Molecular Structure:
Molecular Structure of 106-54-7 (4-Chlorothiophenol)
Formula: C6H5ClS
Molecular Weight: 144.625
Synonyms: Benzenethiol,p-chloro- (6CI,7CI,8CI);1-Chloro-4-mercaptobenzene;4-Chlorophenylmercaptan;4-Chlorobenzenethiol;4-Mercaptophenyl chloride;NSC 18714;NSC 229564;p-Chlorobenzenethiol;p-Chlorophenylmercaptan;p-Chlorophenylthiol;p-Chlorothiophenol;p-Mercaptochlorobenzene;Benzenethiol, 4-chloro-;
EINECS: 203-408-9
Density: 1.268 g/cm3
Melting Point: 49-51 °C
Boiling Point: 206.8 °C at 760 mmHg
Flash Point: 78.6 °C
Solubility: insoluble in water
Appearance: white to almost white crystalline solid
Hazard Symbols:
Risk Codes: 22-34-36/37-20/21/22
Safety: Poison by intraperitoneal route. A severe eye and moderate skin irritant. Questionable carcinogen with experimental tumorigenic data by skin contact. When heated to decomposition it emits toxic fumes of Cl and SOx.
Transport Information: UN 1759
PSA: 38.80000
LogP: 2.62870
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Consensus Reports

Chlorophenol compounds are on the Community Right-To-Know List. Reported in EPA TSCA Inventory.

Specification

1. Introduction of 4-Chlorothiophenol
4-Chlorobenzenethiol, its Synonyms are 4-Chlorophenylmercaptan; 4-Chlorothiophenol; Phenyl mercaptan, p-chloro-; p-Chlorobenzenethiol; p-Chlorophenylmercaptan; p-Chlorothiophenol; p-Chlorthiofenol; p-Mercaptochlorobenzene; 1-Chloro-4-mercaptobenzene; Benzenethiol, 4-chloro-; Benzenethiol, p-chloro-.

2. Properties of 4-Chlorothiophenol
XLogP3: 3 
EINECS: 203-408-9 
Melting Point: 49-51 °C(lit.)
Index of Refraction: 1.606
Molar Refractivity: 39.32 cm3
Molar Volume: 113.9 cm3
Surface Tension: 42.8 dyne/cm
Density: 1.268 g/cm3
Flash Point: 78.6 °C
Enthalpy of Vaporization: 42.49 kJ/mol
Boiling Point: 206.8 °C at 760 mmHg
Vapour Pressure: 0.335 mmHg at 25 °C
Water Solubility: insoluble
Sensitive: Stench/Lachrymatory
Product Categories: Aromatic Phenols; Phenol&Thiophenol&Mercaptan; Phenoles and thiophenoles
Appearance: white to almost white crystalline solid
Classification Code of 4-Chlorobenzenethiol : Skin / Eye Irritant; Tumor data

3. Structure Descriptors of 4-Chlorothiophenol
Canonical SMILES: C1=CC(=CC=C1S)Cl
InChI: InChI=1S/C6H5ClS/c7-5-1-3-6(8)4-2-5/h1-4,8H
InChIKey: VZXOZSQDJJNBRC-UHFFFAOYSA-N

4. Toxicity of 4-Chlorothiophenol

1.    

skn-rbt 20 mg/24H MOD

    85JCAE    Prehled Prumyslove Toxikologie; Organicke Latky Marhold, J.,Prague,Czechoslovakia, Avicenum.: 1986,989.
2.    

eye-rbt 50 µg/24H SEV

    28ZPAK    Sbornik Vysledku Toxixologickeho Vysetreni Latek A Pripravku Marhold, J.V.,Institut Pro Vychovu Vedoucicn Pracovniku Chemickeho Prumyclu Praha,Czechoslovakia.: 1972,167.
3.    

ipr-mus LD50:75 mg/kg

    NTIS**    National Technical Information Service. (Springfield, VA 22161) (Formerly U.S. Clearinghouse for Scientific and Technical Information) AD691-490 .

5. Safety Information of 4-Chlorothiophenol
Poison by intraperitoneal route. A severe eye and moderate skin irritant. Questionable carcinogen with experimental tumorigenic data by skin contact. When heated to decomposition it emits toxic fumes of Cl and SOx.
Hazard Codes: Corrosive
Risk Statements: 22-34-36/37-20/21/22 
R22:Harmful if swallowed. 
R34:Causes burns. 
R36/37:Irritating to eyes and respiratory system. 
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.
Safety Statements: 26-36/37/39-45-27 
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. 
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection. 
S27:Take off immediately all contaminated clothing.
RIDADR: UN 3261 8/PG 2
WGK Germany: 3
RTECS: DC1050000
F: 9-13-23
Hazard Note: Corrosive/Lachrymatory/Stench
HazardClass: 8
PackingGroup of 4-Chlorobenzenethiol: III

6. Use of 4-Chlorothiophenol
4-Chlorobenzenethiol can be used as a medicine, dyes intermediates.