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55882-21-8

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Basic Information
CAS No.: 55882-21-8
Name: 1-chloro-3-[(3-chloropropyl)sulfanyl]propane
Article Data: 8
Molecular Structure:
Molecular Structure of 55882-21-8 (1-chloro-3-[(3-chloropropyl)sulfanyl]propane)
Formula: C6H12Cl2S
Molecular Weight: 187.133
Synonyms: Bis(3-chloropropyl) sulfide;NSC 64633;
Density: 1.138 g/cm3
Boiling Point: 254.7 °C at 760 mmHg
Flash Point: 106.6 °C
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Specification

The CAS registry number of Propane,1,1'-thiobis[3-chloro- (9CI) is 55882-21-8. This chemical is also named as NSC 64633 and Bis(3-chloropropyl)sulfide. In addition, its molecular formula is C6H12Cl2S and molecular weight is 187.1305. Its systematic name and IUPAC name are the same which is called 1-chloro-3-[(3-chloropropyl)sulfanyl]propane.

Physical properties about Propane,1,1'-thiobis[3-chloro- (9CI) are: (1)ACD/LogP: 2.80; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.8; (4)ACD/LogD (pH 7.4): 2.8; (5)ACD/BCF (pH 5.5): 78.43; (6)ACD/BCF (pH 7.4): 78.43; (7)ACD/KOC (pH 5.5): 790.13; (8)ACD/KOC (pH 7.4): 790.13; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Index of Refraction: 1.49; (13)Molar Refractivity: 47.54 cm3; (14)Molar Volume: 164.3 cm3; (15)Surface Tension: 34.5 dyne/cm; (16)Density: 1.138 g/cm3; (17)Flash Point: 106.6 °C; (18)Enthalpy of Vaporization: 47.22 kJ/mol; (19)Boiling Point: 254.7 °C at 760 mmHg; (20)Vapour Pressure: 0.0273 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: ClCCCSCCCCl
(2)InChI: InChI=1/C6H12Cl2S/c7-3-1-5-9-6-2-4-8/h1-6H2
(3)InChIKey: VDTHWBLOSZIMMN-UHFFFAOYAT