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139-66-2

Basic Information
CAS No.: 139-66-2
Name: Benzene, 1,1'-thiobis-
Article Data: 870
Cas Database
Molecular Structure:
Molecular Structure of 139-66-2 (Benzene, 1,1'-thiobis-)
Formula: C12H10S
Molecular Weight: 186.277
Synonyms: Phenylsulfide (8CI);1,1'-Thiobis[benzene];Diphenyl monosulfide;Diphenyl sulfide;Diphenyl sulphide;Diphenyl thioether;Diphenylmercaptan;NSC 4568;Phenylthiobenzene;
EINECS: 205-371-4
Density: 1.13 g/cm3
Melting Point: -40 °C
Boiling Point: 296 °C at 760 mmHg
Flash Point: 128.4 °C
Solubility: insoluble in water
Appearance: colourless liquid
Hazard Symbols: HarmfulXn, DangerousN
Risk Codes: 22-38-50/53-36/38
Safety: 23-28-60-61-37/39-26
Transport Information: UN 3082
PSA: 25.30000
LogP: 3.83780
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Consensus Reports

Reported in EPA TSCA Inventory.

Specification

The IUPAC name of Phenyl sulfide is phenylsulfanylbenzene. With the CAS registry number 139-66-2, it is also named as Phenylthiobenzene. The product's categories are Diphenyl Sulfides (for High-Performance Polymer Research); Functional Materials; Reagent for High-Performance Polymer Research. It is colourless liquid which is stable, combustible and incompatible with strong oxidizing agents. Additionally, this chemical should be sealed in the container and stored in the cool and dry place.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 4.45; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.45; (4)ACD/LogD (pH 7.4): 4.45; (5)ACD/BCF (pH 5.5): 1419.05; (6)ACD/BCF (pH 7.4): 1419.05; (7)ACD/KOC (pH 5.5): 6277.68; (8)ACD/KOC (pH 7.4): 6277.68; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.642; (13)Molar Refractivity: 59.47 cm3; (14)Molar Volume: 164.6 cm3; (15)Polarizability: 23.57×10-24 cm3; (16)Surface Tension: 46.4 dyne/cm; (17)Enthalpy of Vaporization: 51.43 kJ/mol; (18)Vapour Pressure: 0.0026 mmHg at 25°C; (19)Rotatable Bond Count: 2; (20)Exact Mass: 186.050321; (21)MonoIsotopic Mass: 186.050321; (22)Topological Polar Surface Area: 25.3; (23)Heavy Atom Count: 13; (24)Complexity: 116.

Preparation of Phenyl sulfide: It can be obtained by chlorobenzene and sulphur.

Uses of Phenyl sulfide: It is used as intermediate of pesticides, pharmaceuticals and dyes. It is also used in organic synthesis. For example: it can react with benzoyl chloride to get 4,4'-sulfanediyl-di-benzophenone. This reaction needs reagents aluminium chloride and carbon disulfide.

When you are using this chemical, please be cautious about it as the following:
It is not only harmful if swallowed, but also irritating to eyes and skin. What' more, it is very toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. So people should not breathe vapour. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. After contact with skin, wash immediately with plenty of soap-suds. If you want to contact this product, you must wear suitable gloves and eye/face protection. This material and its container must be disposed of as hazardous waste. Avoid release to the environment. Refer to special instructions / safety data sheets.

People can use the following data to convert to the molecule structure.
1. SMILES:S(c1ccccc1)c2ccccc2
2. InChI:InChI=1/C12H10S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H 
3. InChIKey:LTYMSROWYAPPGB-UHFFFAOYAN

The following are the toxicity data which has been tested.

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rabbit LD50 skin 11300uL/kg (11.3mL/kg)   American Industrial Hygiene Association Journal. Vol. 23, Pg. 95, 1962.
rat LD50 oral 490uL/kg (0.49mL/kg)   American Industrial Hygiene Association Journal. Vol. 23, Pg. 95, 1962.