Thiophenol
Thiophenol
CAS: 108-98-5
Molecular Formula: C6H6S
Thiophenol - Names and Identifiers
| Name | Thiophenol |
| Synonyms | Thiophenol THIOPHENOL Phenylthiol Benzenethiol Phenol, thio- benzenethiolate mercapto-benzen PHENYL MERCAPTAN Phenyl mercaptan Rcra waste number P014 benzenethiolnylchloride |
| CAS | 108-98-5 |
| EINECS | 203-635-3 |
| InChI | InChI=1/C6H6S/c7-6-4-2-1-3-5-6/h1-5,7H/p-1 |
Thiophenol - Physico-chemical Properties
| Molecular Formula | C6H6S |
| Molar Mass | 110.18 |
| Density | 1.078 |
| Melting Point | -15 °C |
| Boling Point | 169°C(lit.) |
| Flash Point | 123°F |
| JECFA Number | 525 |
| Water Solubility | insoluble |
| Solubility | DMSO, Ethyl Acetate |
| Vapor Presure | 1.4 mm Hg ( 20 °C) |
| Vapor Density | 3.8 (vs air) |
| Appearance | Liquid |
| Color | Clear colorless to slightly yellow |
| Odor | Unpleasant |
| Exposure Limit | TLV-TWA 0.5 ppm (～2.5 mg/m3 ) (ACGIH). |
| Merck | 14,9355 |
| BRN | 506523 |
| pKa | 6.6(at 25℃) |
| Storage Condition | Store at RT. |
| Stability | Stable. Flammable. May form explosive mixtures with air. Stench. Incompatible with strong oxidizing agents. |
| Sensitive | Stench |
| Refractive Index | n20/D 1.588(lit.) |
| Physical and Chemical Properties | Colorless to water-white or light yellow flowable liquid. Has an unpleasant diffuse garlic-like odor. Boiling point 169 °c, or 46.4 °c (1333Pa). Insoluble in water, slightly soluble in ethanol and ether, soluble in oil. Natural products are found in boiled beef. |
| Use | Used as a pharmaceutical Intermediate |
Thiophenol - Risk and Safety
| Risk Codes | R10 - Flammable R24/25 - R26 - Very Toxic by inhalation R41 - Risk of serious damage to eyes R36/37/38 - Irritating to eyes, respiratory system and skin. |
| Safety Description | S23 - Do not breathe vapour. 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. S45 - In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.) S28A - S16 - Keep away from sources of ignition. |
| UN IDs | UN 2337 6.1/PG 1 |
| WGK Germany | 3 |
| RTECS | DC0525000 |
| FLUKA BRAND F CODES | 10-13-23 |
| TSCA | Yes |
| HS Code | 29309099 |
| Hazard Note | Toxic/Stench |
| Hazard Class | 6.1 |
| Packing Group | I |
Thiophenol - Nature
Open Data Verified Data
A colorless transparent liquid having a strongly irritating odor. Melting Point -14. 80 °c. Boiling point 168.3 C, 46.4 C (1.33kPa). Relative density 1.0766(20 degrees C). Refractive index 1.5893 (20 degrees C). Insoluble in water, soluble in ethanol, and ether, carbon disulfide miscible. In the air will be oxidized, a weak acid.
Last Update：2024-01-02 23:10:35
Thiophenol - Preparation Method
Open Data Verified Data
can be obtained with benzenesulfonic acid or benzenesulfonyl chloride, with zinc and sulfuric acid reduction or electrolytic reduction. Chlorobenzene can also be used as raw materials, and hydrogen sulfide reduction.
Last Update：2022-01-01 10:56:00
Thiophenol - Use
Open Data Verified Data
This product is used for the synthesis of pesticides and insect phosphorus, rubber accelerator, inhibitor, antioxidant and dye intermediates and raw materials; Pharmaceutical industry for the production of local anesthetics, thiamphenicol, a substitute for chloramphenicol, can also be used to produce polyvinyl chloride stabilizers, emulsion polymerization initiators, silicone oil kinetic retention agents, petroleum additives, etc.
Last Update：2022-01-01 10:56:00
Thiophenol - Safety
Open Data Verified Data
- toxic, flammable, corrosive. The eyes, mucous membranes, respiratory tract and skin have a strong stimulating effect, after inhalation can cause laryngeal, bronchial spasm, edema and chemical Pneumonia, pulmonary edema and death. Ld5046.2 mg/kg (Rat oral). Production should be strictly sealed, provide adequate partial ventilation, as far as possible mechanization automation. When possible exposure to steam, wear a gas mask, and the operator should wear protective equipment.
- glass bottle with thread mouth, glass bottle with pressure Mouth of Iron cap, plastic bottle or metal barrel (can), outer wood box; Outer wood box of ampule bottle. Store in a cool, ventilated warehouse. Keep away from fire and heat sources to prevent direct sunlight. Keep the container sealed. Should be stored separately from oxidants and acids. Hazard Code No. 61090.
Last Update：2022-01-01 10:56:01
Thiophenol - Reference Information
| FEMA | 3616 | BENZENETHIOL |
| NIST chemical information | Information provided by: webbook.nist.gov (external link) |
| EPA chemical information | Information provided by: ofmpub.epa.gov (external link) |
| overview | thiophenol, also known as mercaptobenzene and thiophenol, is a colorless liquid with malodor. It is weakly acidic. Relative density 1.0728, melting point -15 ℃, boiling point 168.3 ℃. Insoluble in water, soluble in ethanol, benzene and ether. It has hypnotic effect and can paralyze the central nervous system when the concentration is high. Apply to the skin, can cause dermatitis, ulcers. Therefore, whether it is direct contact or inhalation of its vapor is harmful. This product is oxidized in the air, especially when dissolved in alcohol ammonia solution, forming C6H5SSC6H5. The hydrogen in the thiol group of thiophenol is easily replaced by metals; especially when replaced by heavy metals, its salt presents a characteristic color and is insoluble in water. When oxidized by different oxidants, the product is different. It can be added with unsaturated hydrocarbons, free radical addition with olefins, and nucleophilic addition with alkynes. In an alkaline solution, it can react with halogenated hydrocarbons, alkyl sulfuric acid, and alkyl sulfonic acid esters to form sulfide. It can undergo acetal reaction with aldehyde and ketal reaction with ketone. It can react with Grignard reagent to produce phenylmercaptol Grignard reagent. It can also react with acid chloride to form phenylmercaptoester. Reacts with hydroxyacid to form phenylmercaptoester. LD502.15mg/kg was injected subcutaneously into mice. It is prepared by reducing benzenesulfonic acid or benzenesulfonyl chloride with sulfuric acid and zinc, and can also be prepared by reacting benzene monochloride with hydrogen sulfide. Thiophenol is mainly used to synthesize organophosphorus pesticide Kefen Powder (O-ethyl-S,S-diphenyldithiophosphate), bactericidal sulfanilamide, and rusty acid. It can also be used to produce insecticides "Trithiophos", "Cyanophenyl Sulfide", "Synergistic Drops", "Methyl Phenothiophos" and "Trichlorothiophenol", "Diphenyl Sulfur", etc.; in terms of pharmaceutical raw materials, used in the production of local anesthetics and thiamphenicol, etc.; in the field of polymer materials, used in the synthesis of polymer resin vulcanizing agents, copolymerizing agents, rubber regenerants, polyvinyl chloride stabilizers, emulsion polymerization initiators, adhesives, Photosensitizers, etc. Information editor: Wang Xiaonan. |
| toxicity | GRAS(FEMA). |
| usage limit | FEMA(mg/kg): baked goods 5.3; Cold drink 5.5; Meat 3.1; Soft candy 5.6; Gel and pudding 2.5; Alcohol-free beverage 1.5; Alcohol-containing beverage 3.7; Seasoning 0.2. FDA,§ 172.515: Limited to Moderate Amount. |
| use | food spices. Used as a pharmaceutical intermediate Used as an intermediate for fine chemicals such as dyes, medicines, pesticides, polymerization inhibitors, antioxidants, etc., for example, used to produce drugs such as thiamphenicol, fungicides, and Kexen powder Wait. |
| production method | benzenesulfonyl chloride is reduced with sulfuric acid and zinc, or electrolytic reduction can be used to produce thiophenol. Another preparation method uses chlorobenzene as raw material and reacts with hydrogen sulfide. Chlorobenzene and hydrogen sulfide were mixed in a molar ratio of 1:2 and reacted at 580-600 ℃. The conversion rate was above 30%, and the yield of thiophenol exceeded 70%. It is obtained by the reaction of benzenesulfonyl chloride and zinc chips in sulfuric acid. |
| category | corroded articles |
| toxicity classification | highly toxic |
| acute toxicity | oral administration-rat LD50: 46.2 mg/kg; Abdominal injection-mouse LD50: 25 mg/kg |
| stimulation data | eye-rabbit 108 mg severe |
| explosive hazard characteristics | corrosive to skin and cornea |
| flammability hazard characteristics | flammability; decomposition by heat or release toxic sulfur oxide gas in case of acid |
| storage and transportation characteristics | warehouse ventilation and low temperature drying; Store separately from oxidants and acids. |
| fire extinguishing agent | sand, foam, carbon dioxide, mist water |
| occupational standard | TLV-TWA 0.5 PPM (2 mg/m3); STEL 0.5 PPM (2 mg/m3) |
| spontaneous combustion temperature | 450°C |
| toxic substance data | information provided by: pubchem.ncbi.nlm.nih.gov (external link) |
Last Update：2024-04-09 20:48:19
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