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| CAS No.: | 32175-00-1 |
|---|---|
| Name: | trans-4-Methycyclohexyl isocyanate |
| Molecular Structure: | |
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| Formula: | C8H13NO |
| Molecular Weight: | 139.197 |
| Synonyms: | Isocyanicacid, 4-methylcyclohexyl ester, trans- (8CI);trans-1-Isocyanato-4-methylcyclohexane; |
| EINECS: | 608-715-5 |
| Density: | 1.04 g/cm3 |
| Boiling Point: | 182.2 °C at 760 mmHg |
| Flash Point: | 60.1 °C |
| Appearance: | clear colourless liquid |
| PSA: | 29.43000 |
| LogP: | 1.90090 |
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- 68439-39-4Poly(oxy-1,2-ethanediyl), alpha-(2-ethylhexyl)-omega-hydroxy-,
- 852475-26-4MC1568
- 75-44-5
phosgene
- 2523-55-9
trans-4-methylcyclohexanamine
- 32175-00-1
(1R,4R)-1-isocyanato-4-methylcyclohexane
- 32175-00-1
(1R,4R)-1-isocyanato-4-methylcyclohexane
| Conditions | Yield |
|---|---|
| In 5,5-dimethyl-1,3-cyclohexadiene at 140℃; under 760.051 Torr; for 3h; Concentration; |
- 32175-00-1
(1R,4R)-1-isocyanato-4-methylcyclohexane
- 119018-29-0
N-{2-[4-(aminosulfonyl)phenyl]ethyl}-3-ethyl-4-methyl-2-oxo-2,5-dihydro-1H-pyrrole-1-carboxamide
- 93479-97-1
glimepiride
| Conditions | Yield |
|---|---|
| In tert-butyl methyl ether; cyclohexanone at 30℃; for 10h; Temperature; | 94.5% |
| Stage #1: N-{2-[4-(aminosulfonyl)phenyl]ethyl}-3-ethyl-4-methyl-2-oxo-2,5-dihydro-1H-pyrrole-1-carboxamide With potassium carbonate In acetone; butanone for 0.5h; Inert atmosphere; Reflux; Stage #2: (1R,4R)-1-isocyanato-4-methylcyclohexane In acetone; butanone Inert atmosphere; Reflux; | 90% |
| Stage #1: N-{2-[4-(aminosulfonyl)phenyl]ethyl}-3-ethyl-4-methyl-2-oxo-2,5-dihydro-1H-pyrrole-1-carboxamide With potassium carbonate at 55 - 60℃; for 1h; Heating / reflux; Stage #2: (1R,4R)-1-isocyanato-4-methylcyclohexane In toluene for 12h; Heating / reflux; | 86.3% |
- 593-71-5
Chloroiodomethane
- 32175-00-1
(1R,4R)-1-isocyanato-4-methylcyclohexane
- 31715-94-3
trans-2-chloro-N-(4-methylcyclohexyl)acetamide
| Conditions | Yield |
|---|---|
| With methyllithium; lithium bromide In diethyl ether at -78℃; for 1h; chemoselective reaction; | 91% |
- 32175-00-1
(1R,4R)-1-isocyanato-4-methylcyclohexane
- 26003-39-4
N-(4-methylcyclohexyl)formamide
| Conditions | Yield |
|---|---|
| With zirconocene dichloride; lithium tri-t-butoxyaluminum hydride In tetrahydrofuran; 2-methyltetrahydrofuran at 0 - 20℃; for 1h; Inert atmosphere; chemoselective reaction; | 87% |
- 32175-00-1
(1R,4R)-1-isocyanato-4-methylcyclohexane
| Conditions | Yield |
|---|---|
| In tetrahydrofuran at 90 - 100℃; for 16h; | 32.37% |
- 51-21-8
5-fluorouracil
- 32175-00-1
(1R,4R)-1-isocyanato-4-methylcyclohexane
| Conditions | Yield |
|---|---|
| With pyridine 1.) 90 deg C, 2 h, 2.) RT, overnight; | 31% |
- 32175-00-1
(1R,4R)-1-isocyanato-4-methylcyclohexane
- 25199-66-0
N-[2-(4-Sulfamoyl-phenyl)-butyl]-benzamide
| Conditions | Yield |
|---|---|
| With sodium hydroxide In acetone |
- 32175-00-1
(1R,4R)-1-isocyanato-4-methylcyclohexane
- 54198-69-5
3-Methyl-N-[2-(4-sulfamoyl-phenyl)-butyl]-benzamide
| Conditions | Yield |
|---|---|
| With sodium hydroxide In acetone |
- 32175-00-1
(1R,4R)-1-isocyanato-4-methylcyclohexane
- 25200-70-8
4-Chloro-N-methyl-N-(4-sulfamoyl-benzyl)-benzamide
| Conditions | Yield |
|---|---|
| With sodium hydroxide In acetone |
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Specification
The trans-4-methycyclohexyl isocyanate, with the CAS registry number 32175-00-1, is also named trans-4-methyl cyclohexyl isocyanate. It is a kind of clear colourless liquid, and belongs to the product category of Pharmaceutical intermediates. And the molecular formula of this chemical is C8H13NO. What's more, it is usually used as intermediate for the preparation of Glimepiride.
The physical properties of trans-4-methycyclohexyl isocyanate are as followings: (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)#H bond acceptors: 2; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 1; (8)Polar Surface Area: 29.43 Å2; (9)Index of Refraction: 1.518; (10)Molar Refractivity: 40.58 cm3; (11)Molar Volume: 133.7 cm3; (12)Polarizability: 16.08×10-24cm3; (13)Surface Tension: 35.4 dyne/cm; (14)Density: 1.04 g/cm3; (15)Flash Point: 60.1 °C; (16)Enthalpy of Vaporization: 41.85 kJ/mol; (17)Boiling Point: 182.2 °C at 760 mmHg; (18)Vapour Pressure: 0.818 mmHg at 25°C.
Uses of trans-4-methycyclohexyl isocyanate: It can react with 5-fluoro-1H-pyrimidine-2,4-dione to produce 5-fluoro-2,4-dioxo-3,4-dihydro-2H-pyrimidine-1-carboxylic acid (4-methyl-cyclohexyl)-amide. This reaction will need reagent pyridine, and the yield is about 31%.
You can still convert the following datas into molecular structure:
(1)SMILES: CC1CCC(CC1)N=C=O
(2)InChI: InChI=1/C8H13NO/c1-7-2-4-8(5-3-7)9-6-10/h7-8H,2-5H2,1H3/t7-,8-
(3)InChIKey: SWSXEZOUBBVKCO-ZKCHVHJHBX