1-Isocyanato-4-methylcyclohexane

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Chemistry

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Also known as: 32175-00-1, Trans-4-methycyclohexyl isocyanate, 1-isocyanato-4-methylcyclohexane, Trans-4-methylcyclohexylisocyanate, Trans-4-methyl cyclohexyl isocyanate, 38258-74-1

Molecular Formula

C₈H₁₃NO

Molecular Weight

139.19 g/mol

InChI Key

SWSXEZOUBBVKCO-UHFFFAOYSA-N

1 2D Structure

CAS 32175-00-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-isocyanato-4-methylcyclohexane

2.1.2 InChI

InChI=1S/C8H13NO/c1-7-2-4-8(5-3-7)9-6-10/h7-8H,2-5H2,1H3

2.1.3 InChI Key

SWSXEZOUBBVKCO-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1CCC(CC1)N=C=O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 32175-00-1

2. Trans-4-methycyclohexyl Isocyanate

3. 1-isocyanato-4-methylcyclohexane

4. Trans-4-methylcyclohexylisocyanate

5. Trans-4-methyl Cyclohexyl Isocyanate

6. 38258-74-1

7. 1-isocyanato-4-methyl-cyclohexane

8. 4-methylcyclohexylisocyanate

9. Cyclohexane, 1-isocyanato-4-methyl-, Trans-

10. 4-methylcyclohexyl Isocyanate

11. Mfcd06411231

12. Trans-1-isocyanato-4-methylcyclohexane

13. 4-methyl Cyclohexyl Isocyanate

14. Isocyanic Acid Trans-4-methylcyclohexyl Ester

15. (1r,4r)-1-isocyanato-4-methylcyclohexane

16. 4-methylcyclohexylisocyanat

17. 4-mchi

18. 32175-01-2

19. Schembl1493050

20. Schembl1992984

21. Schembl13243289

22. Dtxsid00954039

23. Dtxsid201249152

24. Trans-4-methyl Cyclohexylisocyanate

25. Amy37145

26. Bcp28367

27. Trans-4-methyl-cyclohexyl Isocyanate

28. Zinc16696709

29. Akos006294831

30. Akos010079089

31. Zinc100004288

32. Zinc238484476

33. Ac-2126

34. As-10953

35. Sy003166

36. Db-048177

37. Cs-0165185

38. Ft-0639009

39. Ft-0651265

40. Isocyanic Acid, 4-methylcyclohexyl Ester, Cis-

41. 175m001

42. A824085

43. J-018668

44. J-525024

45. (1s,4s)-1-isocyanato-4-methylcyclohexane (glimepiride Impurity)

46. 1-isocyanato-4-methyl-cyclohexane;trans-4-methylcyclohexylisocyanate

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₈H₁₃NO
Molecular Weight	139.19 g/mol
XLogP3	3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	139.099714038 g/mol
Monoisotopic Mass	139.099714038 g/mol
Topological Polar Surface Area	29.4 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	141
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1