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| CAS No.: | 201611-85-0 |
|---|---|
| Name: | 2-CYANOPROPAN-2-YL BENZODITHIOATE |
| Molecular Structure: | |
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| Formula: | C11H11NS2 |
| Molecular Weight: | 221.347 |
| Synonyms: | 1-Cyano-1-methylethyldithiobenzoate;2-Cyanopropyl-2-yldithiobenzoate;2-Cyanoprop-2-yl dithiobenzoate; |
| Density: | 1.192 g/cm3 |
| Melting Point: | 28-31°C |
| Boiling Point: | 341.391 °C at 760 mmHg |
| Flash Point: | 160.268 °C |
| Hazard Symbols: | Xi |
| Risk Codes: | 43 |
| Safety: | 36/37 |
| PSA: | 81.18000 |
| LogP: | 3.39748 |
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Specification
The CAS register number of Benzenecarbodithioicacid, 1-cyano-1-methylethyl ester is 201611-85-0. It also can be called as 2-Cyano-2-propanyl benzenecarbodithioate and the systematic name about this chemical is (1-cyano-1-methyl-ethyl) benzenecarbodithioate. The molecular formula about this chemical is C11H11NS2 and the molecular weight is 221.34174.
Physical properties about Benzenecarbodithioicacid, 1-cyano-1-methylethyl ester are: (1)ACD/LogP: 4.08; (2)ACD/LogD (pH 5.5): 4; (3)ACD/LogD (pH 7.4): 4; (4)ACD/BCF (pH 5.5): 746; (5)ACD/BCF (pH 7.4): 746; (6)ACD/KOC (pH 5.5): 3962; (7)ACD/KOC (pH 7.4): 3962; (8)#H bond acceptors: 1; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 81.18Å2; (11)Index of Refraction: 1.621; (12)Molar Refractivity: 65.315 cm3; (13)Molar Volume: 185.753 cm3; (14)Polarizability: 25.893x10-24cm3; (15)Surface Tension: 55.647 dyne/cm; (16)Flash Point: 160.268 °C; (17)Enthalpy of Vaporization: 58.504 kJ/mol; (18)Boiling Point: 341.391 °C at 760 mmHg.
You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)(C#N)SC(=S)c1ccccc1
(2)InChI: InChI=1/C11H11NS2/c1-11(2,8-12)14-10(13)9-6-4-3-5-7-9/h3-7H,1-2H3
(3)InChIKey: IDSLBLWCPSAZBL-UHFFFAOYAN
(4)Std. InChI: InChI=1S/C11H11NS2/c1-11(2,8-12)14-10(13)9-6-4-3-5-7-9/h3-7H,1-2H3
(5)Std. InChIKey: IDSLBLWCPSAZBL-UHFFFAOYSA-N