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20818-34-2

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Basic Information
CAS No.: 20818-34-2
Name: BUTYL2-CHLOROETHYLSULPHIDE
Molecular Structure:
Molecular Structure of 20818-34-2 (BUTYL2-CHLOROETHYLSULPHIDE)
Formula: C6H13ClS
Molecular Weight: 152.688
Synonyms: Sulfide,sec-butyl 2-chloroethyl (8CI);NSC 44391;
Density: 0.995 g/cm3
Boiling Point: 192.6 °C at 760 mmHg
Flash Point: 74.6 °C
PSA: 25.30000
LogP: 2.75690
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Specification

The Butane,2-[(2-chloroethyl)thio]-, with the CAS registry number 20818-34-2, is also known as sec-Butyl 2-chloroethyl sulfide and 2-Chloroethyl-sec-butyl sulfide. This chemical's molecular formula is C6H13ClS and molecular weight is 152.6854. What's more, its IUPAC name is 2-(2-Chloroethylsulfanyl)butane.

Physical properties about Butane,2-[(2-chloroethyl)thio]- are: (1)ACD/LogP: 2.84; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.84; (4)ACD/LogD (pH 7.4): 2.84; (5)ACD/BCF (pH 5.5): 85.34; (6)ACD/BCF (pH 7.4): 85.34; (7)ACD/KOC (pH 5.5): 839.3; (8)ACD/KOC (pH 7.4): 839.3; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 25.3 Å2; (13)Index of Refraction: 1.468; (14)Molar Refractivity: 42.65 cm3; (15)Molar Volume: 153.3 cm3; (16)Polarizability: 16.9×10-24 cm3; (17)Surface Tension: 29.5 dyne/cm; (18)Density: 0.995 g/cm3; (19)Flash Point: 74.6 °C; (20)Enthalpy of Vaporization: 41.13 kJ/mol; (21)Boiling Point: 192.6 °C at 760 mmHg; (22)Vapour Pressure: 0.674 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: ClCCSC(C)CC
(2) InChI: InChI=1/C6H13ClS/c1-3-6(2)8-5-4-7/h6H,3-5H2,1-2H3
(3) InChIKey: SZWKDLZVWXCJGZ-UHFFFAOYAD

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 18 mg/kg (18 mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#05254,