Name: 4-Methylcyclohexyl isocyanate
SKU: 38258-74-1

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Basic Information

Molecular Structure:
CAS No.:	38258-74-1
Name:	4-Methylcyclohexyl isocyanate
Article Data:	1

Formula:	C8H13 N O
Molecular Weight:	139.197
Synonyms:	Isocyanicacid, 4-methylcyclohexyl ester (7CI);4-Methylcyclohexyl isocyanate;
Density:	1.04
Boiling Point:	182 ºC
Flash Point:	60 ºC
PSA:	29.43000
LogP:	1.90090

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Specification

The 4-Methylcyclohexyl isocyanate with the cas registry number of 38258-74-1 also can be called Isocyanic acid 4-methylcyclohexyl ester. Its IUPAC name and systematic name are the same which is called 1-Isocyanato-4-methylcyclohexane.

Physical properties about this chemical are: (1)ACD/LogP: 3.38; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.38; (4)ACD/LogD (pH 7.4): 3.38; (5)ACD/BCF (pH 5.5): 218.78; (6)ACD/BCF (pH 7.4): 218.78; (7)ACD/KOC (pH 5.5): 1646.58; (8)ACD/KOC (pH 7.4): 1646.58; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 29.43 Å²; (13)Index of Refraction: 1.518; (14)Molar Refractivity: 40.58 cm³; (15)Molar Volume: 133.7 cm³; (16)Surface Tension: 35.4 dyne/cm; (17)Density: 1.04 g/cm³; (18)Flash Point: 60.1 °C; (19)Enthalpy of Vaporization: 41.85 kJ/mol; (20)Boiling Point: 182.2 °C at 760 mmHg; (21)Vapour Pressure: 0.818 mmHg at 25°C.

Uses of 4-Methylcyclohexyl isocyanate: 5-Fluoro-1H-pyrimidine-2,4-dione and trans-4-Methylcyclohexylisocyanat can be used to produce 5-Fluoro-2,4-dioxo-3,4-dihydro-2H-pyrimidine-1-carboxylic acid (4-methyl-cyclohexyl)-amide. This reaction using pyridine as dissolvant may be last overnight. And the reaction has a low yield about 31%.

You can still convert the following datas into molecular structure:
(1)InChI: InChI=1/C8H13NO/c1-7-2-4-8(5-3-7)9-6-10/h7-8H,2-5H2,1H3;
(2)InChIKey: SWSXEZOUBBVKCO-UHFFFAOYAA;
(3)Std. InChI: InChI=1S/C8H13NO/c1-7-2-4-8(5-3-7)9-6-10/h7-8H,2-5H2,1H;
(4)Std. InChIKey: SWSXEZOUBBVKCO-UHFFFAOYSA-N