CAS No.201611-85-0,2-CYANOPROPAN-2-YL BENZODITHIOATE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	201611-85-0
Name:	2-CYANOPROPAN-2-YL BENZODITHIOATE
Article Data:	22

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