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| CAS No.: | 106-54-7 |
|---|---|
| Name: | 4-Chlorothiophenol |
| Article Data: | 123 |
| Molecular Structure: | |
|
|
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| 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: |
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| 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:
C 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.