Acetonitrile,2-[(4-methylphenyl)thio]- supplier

Name
2-[(4-METHYLPHENYL)THIO]ACETONITRILE
EINECS
CAS No. 21681-88-9
Article Data11
CAS DataBase
Density 1.11g/cm³
Solubility
Melting Point
Formula C₉H₉NS
Boiling Point 276.3 °C at 760 mmHg
Molecular Weight 163.243
Flash Point 120.9 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Acetonitrile,(p-tolylthio)- (7CI,8CI);Acetonitrile, [(4-methylphenyl)thio]- (9CI);(4-Methylphenylthio)acetonitrile;(p-Tolylthio)acetonitrile;
PSA 49.09000
LogP 2.61068

Acetonitrile,2-[(4-methylphenyl)thio]- Specification

The Acetonitrile,2-[(4-methylphenyl)thio]-, with CAS registry number 21681-88-9, has the systematic name of [(4-methylphenyl)sulfanyl]acetonitrile. Besides this, it is also called 2-[(4-Methylphenyl)thio]acetonitrile. And the chemical formula of this chemical is C₉H₉NS.

Physical properties of Acetonitrile,2-[(4-methylphenyl)thio]-: (1)ACD/LogP: 2.20; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.2; (4)ACD/LogD (pH 7.4): 2.2; (5)ACD/BCF (pH 5.5): 27.69; (6)ACD/BCF (pH 7.4): 27.69; (7)ACD/KOC (pH 5.5): 374.98; (8)ACD/KOC (pH 7.4): 374.98; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 49.09 Å²; (13)Index of Refraction: 1.576; (14)Molar Refractivity: 48.59 cm³; (15)Molar Volume: 146.8 cm³; (16)Polarizability: 19.26×10^-24cm³; (17)Surface Tension: 46.6 dyne/cm; (18)Density: 1.11 g/cm³; (19)Flash Point: 120.9 °C; (20)Enthalpy of Vaporization: 51.48 kJ/mol; (21)Boiling Point: 276.3 °C at 760 mmHg; (22)Vapour Pressure: 0.00484 mmHg at 25°C.

Preparation: this chemical can be prepared by chloroacetonitrile and 4-methyl-benzenethiol. This reaction will need reagent K₂CO₃.

You can still convert the following datas into molecular structure:
(1)SMILES: N#CCSc1ccc(cc1)C
(2)InChI: InChI=1/C9H9NS/c1-8-2-4-9(5-3-8)11-7-6-10/h2-5H,7H2,1H3
(3)InChIKey: IDNIFCMGOQTKGB-UHFFFAOYAG
(4)Std. InChI: InChI=1S/C9H9NS/c1-8-2-4-9(5-3-8)11-7-6-10/h2-5H,7H2,1H3
(5)Std. InChIKey: IDNIFCMGOQTKGB-UHFFFAOYSA-N

Product Name

2-[(4-METHYLPHENYL)THIO]ACETONITRILE

Acetonitrile,2-[(4-methylphenyl)thio]- Specification

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