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35756-39-9

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Basic Information
CAS No.: 35756-39-9
Name: 4-PHENYLTHIOBUTYRONITRILE
Article Data: 5
Molecular Structure:
Molecular Structure of 35756-39-9 (4-PHENYLTHIOBUTYRONITRILE)
Formula: C10H11NS
Molecular Weight: 177.27
Synonyms: 4-(Phenylsulfanyl)butanenitrile;
Density: 1.08 g/cm3
Boiling Point: 324.5 °C at 760 mmHg
Flash Point: 150 °C
PSA: 49.09000
LogP: 3.08248
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Specification

The 4-Phenylsulfanylbutanenitrile, with the CAS registry number of 35756-39-9, is also known as 4-(Phenylsulfanyl)butanenitrile. This chemical's molecular formula is C10H11NS and molecular weight is 177.266. What's more, its IUPAC name is 4-Phenylsulfanylbutanenitrile.

Physical properties about 4-Phenylsulfanylbutanenitrile are: (1)ACD/LogP: 2.37; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 1; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 4; (6)Polar Surface Area: 49.09 Å2; (7)Index of Refraction: 1.563; (8)Molar Refractivity: 53.22 cm3; (9)Molar Volume: 163.7 cm3; (10)Surface Tension: 45.6 dyne/cm; (11)Density: 1.08 g/cm3; (12)Flash Point: 150 °C; (13)Enthalpy of Vaporization: 56.65 kJ/mol; (14)Boiling Point: 324.5 °C at 760 mmHg; (15)Vapour Pressure: 0.000245 mmHg at 25 °C.

Uses of 4-Phenylsulfanylbutanenitrile: it is used to produce other chemicals. For example, it is used to produce 4-Phenylsulfanyl-butyraldehyde. The reaction needs reagent DIBAH and solvent benzene. The reaction time is 1 hour with reaction temperature of 20 °C. The yield is about 98 %.

You can still convert the following datas into molecular structure:
(1) SMILES: N#CCCCSc1ccccc1
(2) InChI: InChI=1/C10H11NS/c11-8-4-5-9-12-10-6-2-1-3-7-10/h1-3,6-7H,4-5,9H2
(3) InChIKey: MPQJVTXMQPTDBY-UHFFFAOYAA