1,3-Benzenedithiol,4-chloro- supplier

Name
4-CHLORO-1,3-BENZENEDITHIOL
EINECS 261-348-9
CAS No. 58593-78-5
Article Data3
CAS DataBase
Density 1.395 g/cm³
Solubility
Melting Point 31°C
Formula C₆H₅ClS₂
Boiling Point 285.2 °C at 760 mmHg
Molecular Weight 176.691
Flash Point 115.5 °C
Transport Information UN 2810
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 4-Chloro-1,3-benzenedithiol;4-Chloro-3-mercaptothiophenol;4-Chloro-m-benzenedithiol;
PSA 77.60000
LogP 2.91740

1,3-Benzenedithiol,4-chloro- Specification

The 1,3-Benzenedithiol,4-chloro-, with the CAS registry number 58593-78-5, is also known as 4-Chloro-m-benzenedithiol. Its EINECS number is 261-348-9. This chemical's molecular formula is C₆H₅ClS₂and molecular weight is 176.69. What's more, its systematic name is 4-chlorobenzene-1,3-dithiol. It should be sealed and stored in a cool, ventilated and dry place with the temperature of 0 - 6 °C.

Physical properties of 1,3-Benzenedithiol,4-chloro- are: (1)ACD/LogP: 3.92; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.45; (4)ACD/LogD (pH 7.4): 1.25; (5)ACD/BCF (pH 5.5): 191.87; (6)ACD/BCF (pH 7.4): 1.22; (7)ACD/KOC (pH 5.5): 1106.59; (8)ACD/KOC (pH 7.4): 7.01; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 50.6 Å²; (11)Index of Refraction: 1.673; (12)Molar Refractivity: 47.49 cm³; (13)Molar Volume: 126.6 cm³; (14)Polarizability: 18.82×10^-24cm³; (15)Surface Tension: 52.1 dyne/cm; (16)Density: 1.395 g/cm³; (17)Flash Point: 115.5 °C; (18)Enthalpy of Vaporization: 50.32 kJ/mol; (19)Boiling Point: 285.2 °C at 760 mmHg; (20)Vapour Pressure: 0.00488 mmHg at 25°C.

Uses of 1,3-Benzenedithiol,4-chloro-: it can be used to produce 4-Chlorphenylen-1,3-bis(N-phenylthiolurethan) at the temperature of 20 °C. It will need solvent diethyl ether with the reaction time of 2 hours. This reaction will also need catalyst triton-B. The yield is about 98%.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc1ccc(S)cc1S
(2)InChI: InChI=1S/C6H5ClS2/c7-5-2-1-4(8)3-6(5)9/h1-3,8-9H
(3)InChIKey: HCDLDZCJYMCKQH-UHFFFAOYSA-N

Product Name

4-CHLORO-1,3-BENZENEDITHIOL

1,3-Benzenedithiol,4-chloro- Specification

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