Propanenitrile,3-[(phenylmethyl)thio]- supplier

Name
3-Benzylthiopropionitrile
EINECS
CAS No. 5601-23-0
Article Data20
CAS DataBase
Density 1.09 g/cm³
Solubility
Melting Point
Formula C₁₀H₁₁NS
Boiling Point 319.9 °C at 760 mmHg
Molecular Weight 177.27
Flash Point 147.3 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 3-(Benzylthio)propionitrile;Benzyl 2-cyanoethylsulfide;NSC 2234;b-(Benzylthio)propionitrile;Propionitrile,3-(benzylthio)- (6CI,7CI,8CI);
PSA 49.09000
LogP 2.83348

Propanenitrile,3-[(phenylmethyl)thio]- Specification

The CAS registry number of Propanenitrile,3-[(phenylmethyl)thio]- is 5601-23-0. This chemical is also named as 3-Benzylthiopropionitrile. In addition, its molecular formula is C₁₀H₁₁NS and molecular weight is 177.266. Its IUPAC name is called 3-benzylsulfanylpropanenitrile.

Physical properties about Propanenitrile,3-[(phenylmethyl)thio]- are: (1)ACD/LogP: 2.08; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 1; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 4; (6)Index of Refraction: 1.565; (7)Molar Refractivity: 52.97 cm³; (8)Molar Volume: 162.6 cm³; (9)Surface Tension: 45.5 dyne/cm; (10)Density: 1.09 g/cm³; (11)Flash Point: 147.3 °C; (12)Enthalpy of Vaporization: 56.15 kJ/mol; (13)Boiling Point: 319.9 °C at 760 mmHg; (14)Vapour Pressure: 0.000329 mmHg at 25°C.

Preparation: this chemical can be prepared by acrylonitrile and phenylmethanethiol. This reaction will need reagent NaOC₂H₅. The reaction time is 15 mins by heating. The yield is about 93 %.

Propanenitrile,3-[(phenylmethyl)thio]- can be prepared by acrylonitrile and phenylmethanethiol

Uses of Propanenitrile,3-[(phenylmethyl)thio]-: it can be used to produce 3-benzylsulfanyl-propionaldehyde at temperature of 0 °C. It will need reagent diisobutylaluminum hydride and solvents benzene, toluene with reaction time of 2 hours. The yield is about 82 %.

Propanenitrile,3-[(phenylmethyl)thio]- can be used to produce 3-benzylsulfanyl-propionaldehyde

You can still convert the following datas into molecular structure:
(1)SMILES: N#CCCSCc1ccccc1
(2)InChI: InChI=1/C10H11NS/c11-7-4-8-12-9-10-5-2-1-3-6-10/h1-3,5-6H,4,8-9H2
(3)InChIKey: UUQUDAQRNLCILI-UHFFFAOYAS

Product Name

3-Benzylthiopropionitrile

Propanenitrile,3-[(phenylmethyl)thio]- Specification

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