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16424-87-6

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Basic Information
CAS No.: 16424-87-6
Name: METHYL 6-ISOTHIOCYANATOHEXANOATE
Article Data: 5
Molecular Structure:
Molecular Structure of 16424-87-6 (METHYL 6-ISOTHIOCYANATOHEXANOATE)
Formula: C8H13NO2S
Molecular Weight: 187.263
Synonyms: 6-Isothiocyanatocaproicacid methyl ester;Methyl 6-isothiocyanatohexanoate;
Density: 1.05 g/cm3
Boiling Point: 262.3 °C at 760 mmHg
Flash Point: 112.4 °C
PSA: 70.75000
LogP: 1.82260
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Specification

The CAS registry number of Hexanoic acid, 6-isothiocyanato-, methyl ester is 16424-87-6. This chemical's molecular formula is C8H13NO2S and molecular weight is 187.2593. What's more, both its IUPAC name and systematic name are the same which is called Methyl 6-isothiocyanatohexanoate.

Physical properties about Hexanoic acid, 6-isothiocyanato-, methyl ester are: (1)ACD/LogP: 1.95; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 3; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 7; (6)Polar Surface Area: 70.75 Å2; (7)Index of Refraction: 1.495; (8)Molar Refractivity: 51.84 cm3; (9)Molar Volume: 177.5 cm3; (10)Polarizability: 20.55×10-24 cm3; (11)Surface Tension: 34 dyne/cm; (12)Density: 1.05 g/cm3; (13)Flash Point: 112.4 °C; (14)Enthalpy of Vaporization: 50.01 kJ/mol; (15)Boiling Point: 262.3 °C at 760 mmHg; (16)Vapour Pressure: 0.011 mmHg at 25 °C.

Preparation of Hexanoic acid, 6-isothiocyanato-, methyl ester: this chemical can be prepared by 7-Methoxy-3,4,5,6-tetrahydro-2H-azepine and Thiocarbonyl dichloride. This reaction needs reagent CaCO3 in water and solvent CHCl3 at heating. The reaction time is 3 hours. The yield is 56 %.

Hexanoic acid, 6-isothiocyanato-, methyl ester can be prepared by 7-Methoxy-3,4,5,6-tetrahydro-2H-azepine and Thiocarbonyl dichloride

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)CCCCC/N=C=S
(2)InChI: InChI=1/C8H13NO2S/c1-11-8(10)5-3-2-4-6-9-7-12/h2-6H2,1H3
(3)InChIKey: ARBFBXWBDZCPFW-UHFFFAOYAV