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CAS No.: | 13457-98-2 |
---|---|
Name: | 4-CHLOROPHENYL 2-HYDROXYETHYL SULPHIDE |
Article Data: | 8 |
Molecular Structure: | |
Formula: | C8H9ClOS |
Molecular Weight: | 188.678 |
Synonyms: | 2-[(4-Chlorophenyl)thio]ethanol |
EINECS: | 236-657-7 |
Density: | 1.29 g/cm3 |
Boiling Point: | 304.8 °C at 760 mmHg |
Flash Point: | 138.1 °C |
Hazard Symbols: | Xi |
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The CAS registry number of Ethanol,2-[(4-chlorophenyl)thio]- is 13457-98-2. This chemical is also named as 2-(4-Chlorophenylthio)-ethanol. Its EINECS registry number is 236-657-7. In addition, its molecular formula is C8H9ClOS and molecular weight is 188.67. Its systematic name and IUPAC name are the same which is called 2-[(4-chlorophenyl)sulfanyl]ethanol. This chemical may cause inflammation to the skin or other mucous membranes.
Physical properties about Ethanol,2-[(4-chlorophenyl)thio]- are: (1)ACD/LogP: 2.93; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.93; (4)ACD/LogD (pH 7.4): 2.93; (5)ACD/BCF (pH 5.5): 99.37; (6)ACD/BCF (pH 7.4): 99.37; (7)ACD/KOC (pH 5.5): 935.92; (8)ACD/KOC (pH 7.4): 935.92; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Index of Refraction: 1.608; (13)Molar Refractivity: 50.38 cm3; (14)Molar Volume: 145.6 cm3; (15)Surface Tension: 51.4 dyne/cm; (16)Density: 1.29 g/cm3; (17)Flash Point: 138.1 °C; (18)Enthalpy of Vaporization: 57.57 kJ/mol; (19)Boiling Point: 304.8 °C at 760 mmHg; (20)Vapour Pressure: 0.000375 mmHg at 25°C.
Uses of Ethanol,2-[(4-chlorophenyl)thio]-: it can be used to produce 2-(4-chloro-benzenesulfonyl)-ethanol. It will need reagent aq. H2O2 and solvent acetic acid.
You can still convert the following datas into molecular structure:
(1)SMILES: Clc1ccc(SCCO)cc1
(2)InChI: InChI=1/C8H9ClOS/c9-7-1-3-8(4-2-7)11-6-5-10/h1-4,10H,5-6H2
(3)InChIKey: HHIWVLZQIJUIPJ-UHFFFAOYAB