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| CAS No.: | 83962-20-3 |
|---|---|
| Name: | butyl ethyldithiocarbamate |
| Molecular Structure: | |
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| Formula: | C7H15NS2 |
| Molecular Weight: | 177.335 |
| Synonyms: | Butyl ethyldithiocarbamate;Ethyldithiocarbamic acid butyl ester;Butyl N-ethylcarbamodithioate; |
| EINECS: | 281-488-4 |
| Density: | 1.031 g/cm3 |
| Boiling Point: | 240 °C at 760 mmHg |
| Flash Point: | 99 °C |
| PSA: | 76.46000 |
| LogP: | 2.82540 |
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Specification
The Carbamodithioic acid,ethyl-,butyl ester (9CI), with the CAS registry number of 83962-20-3, is also known as Ethyldithiocarbamic acid butyl ester. Its EINECS registry number is 281-488-4. The molecular formula of this chemical is C7H15NS2 and its molecular weight is 177.3307. What's more, its IUPAC name is Butyl N-ethylcarbamodithioate.
Physical properties about Carbamodithioic acid,ethyl-,butyl ester (9CI) are: (1)ACD/LogP: 3.16; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.16; (4)ACD/LogD (pH 7.4): 3.16; (5)ACD/BCF (pH 5.5): 149.51; (6)ACD/BCF (pH 7.4): 149.51; (7)ACD/KOC (pH 5.5): 1253.81; (8)ACD/KOC (pH 7.4): 1253.83; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 69.42 Å2; (13)Index of Refraction: 1.533; (14)Molar Refractivity: 53.36 cm3; (15)Molar Volume: 171.8 cm3; (16)Polarizability: 21.15×10-24 cm3; (17)Surface Tension: 41.3 dyne/cm; (18)Density: 1.031 g/cm3; (19)Flash Point: 99 °C; (20)Enthalpy of Vaporization: 47.69 kJ/mol; (21)Boiling Point: 240 °C at 760 mmHg; (22)Vapour Pressure: 0.0389 mmHg at 25 °C.
Uses of Carbamodithioic acid,ethyl-,butyl ester (9CI): it is used to produce other chemicals. For example, it is used to produce Butane-1-thiol and Isothiocyanatoethane. The reaction temperature is 250 - 260 °C. The yield is about 92 %.
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You can still convert the following datas into molecular structure:
(1) SMILES: CCCCSC(=S)NCC
(2) InChI: InChI=1/C7H15NS2/c1-3-5-6-10-7(9)8-4-2/h3-6H2,1-2H3,(H,8,9)
(3) InChIKey: YSMHAOJOUCBJNV-UHFFFAOYAT