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597-97-7

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Basic Information
CAS No.: 597-97-7
Name: TERT-PENTYL ISOTHIOCYANATE
Article Data: 10
Molecular Structure:
Molecular Structure of 597-97-7 (TERT-PENTYL ISOTHIOCYANATE)
Formula: C6H11NS
Molecular Weight: 129.226
Synonyms: Isothiocyanicacid, tert-pentyl ester (6CI,8CI);1,1-Dimethylpropyl isothiocyanate;tert-Amylisothiocyanate;
Density: 0.892 g/cm3
Boiling Point: 177.829 °C at 760 mmHg
Flash Point: 54.353 °C
PSA: 44.45000
LogP: 2.27780
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Specification

The Butane, 2-isothiocyanato-2-methyl-, with the CAS registry number of 597-97-7, is also known as tert-Amylisothiocyanate. This chemical's molecular formula is C6H11NS and molecular weight is 129.22. What's more, its IUPAC name is 2-Isothiocyanato-2-methylbutane.

Physical properties about Butane, 2-isothiocyanato-2-methyl- are: (1)ACD/LogP: 2.92; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 66; (6)ACD/BCF (pH 7.4): 66; (7)ACD/KOC (pH 5.5): 700; (8)ACD/KOC (pH 7.4): 700; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 44.45 Å2; (13)Index of Refraction: 1.472; (14)Molar Refractivity: 40.551 cm3; (15)Molar Volume: 144.907 cm3; (16)Surface Tension: 25.895 dyne/cm; (17)Density: 0.892 g/cm3; (18)Flash Point: 54.353 °C; (19)Enthalpy of Vaporization: 39.713 kJ/mol; (20)Boiling Point: 177.829 °C at 760 mmHg; (21)Vapour Pressure: 1.376 mmHg at 25 °C.

Preparation: this chemical is prepared by reaction of 2-Chloro-2-methyl-butane with Thiocyanic acid; zinc thiocyanate. The reaction needs reagent Pyridine and solvent CH2Cl2. The reaction time is 8 hours with reaction temperature of 25 °C. Other condition of this reaction is ultrasound irradiation. The yield is about 76 %.

You can still convert the following datas into molecular structure:
(1) SMILES: S=C=N/C(C)(C)CC
(2) InChI: InChI=1/C6H11NS/c1-4-6(2,3)7-5-8/h4H2,1-3H3
(3) InChIKey: PUKGVWIYLYUQBU-UHFFFAOYAT