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2D Structure
Also known as: 19881-18-6, 4-isothiocyanato-4'-nitrodiphenyl ether, Cantrodifene, Lopatol, Benzene, 1-isothiocyanato-4-(4-nitrophenoxy)-, 1-isothiocyanato-4-(4-nitrophenoxy)benzene
Molecular Formula
C13H8N2O3S
Molecular Weight
272.28  g/mol
InChI Key
SVMGVZLUIWGYPH-UHFFFAOYSA-N
FDA UNII
P4IE5B6D6U

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
1-isothiocyanato-4-(4-nitrophenoxy)benzene
2.1.2 InChI
InChI=1S/C13H8N2O3S/c16-15(17)11-3-7-13(8-4-11)18-12-5-1-10(2-6-12)14-9-19/h1-8H
2.1.3 InChI Key
SVMGVZLUIWGYPH-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1=CC(=CC=C1N=C=S)OC2=CC=C(C=C2)[N+](=O)[O-]
2.2 Other Identifiers
2.2.1 UNII
P4IE5B6D6U
2.3 Synonyms
2.3.1 MeSH Synonyms

1. 4-nitro-4'-isothiocyanodiphenyl Ether

2. Gs 23654

3. Lapatol

2.3.2 Depositor-Supplied Synonyms

1. 19881-18-6

2. 4-isothiocyanato-4'-nitrodiphenyl Ether

3. Cantrodifene

4. Lopatol

5. Benzene, 1-isothiocyanato-4-(4-nitrophenoxy)-

6. 1-isothiocyanato-4-(4-nitrophenoxy)benzene

7. P-(p-nitrophenoxy)phenyl Isothiocyanate

8. Cga-23654

9. P4ie5b6d6u

10. Ncgc00182049-01

11. Nitroscanato

12. Nitroscanatum

13. Nitroscanatum [inn-latin]

14. Nitroscanato [inn-spanish]

15. Ccris 7198

16. Einecs 243-393-6

17. Cga 23654

18. Unii-p4ie5b6d6u

19. 4-(4-nitrophenoxy)phenyl Isothiocyanat

20. Brn 0888706

21. Gs 23654

22. Nitroscanate [usan:inn:ban]

23. Isothiocyanic Acid, P-(p-nitrophenoxy)phenyl Ester

24. Nitroscanate [mi]

25. Benzene,1-isothiocyanato-4-(4-nitrophenoxy)-

26. Nitroscanate (usan/inn)

27. Nitroscanate [inn]

28. Nitroscanate [usan]

29. Dsstox_cid_28698

30. Dsstox_rid_82967

31. Dsstox_gsid_48772

32. Nitroscanate [mart.]

33. Schembl381451

34. Chembl304432

35. Zinc1821

36. Dtxsid9048772

37. Tox21_113247

38. Mfcd00060545

39. Akos030236754

40. Ncgc00182049-02

41. 4-(4-nitrophenyloxy)-phenylisothiocyanate

42. 4-isothiocyanato-4\'-nitrodiphenyl Ether

43. 1-(4-isothiocyanatophenoxy)-4-nitrobenzene

44. Cas-19881-18-6

45. Db-045016

46. Ft-0608316

47. 1-(4-isothiocyanatophenoxy)-4-nitrobenzene #

48. D05193

49. Sr-01000944851

50. 4-isothiocyanato-4'-nitrodiphenyl Ether, Aldrichcpr

51. J-012840

52. Q7041503

53. Sr-01000944851-1

2.4 Create Date
2005-03-27
3 Chemical and Physical Properties
Molecular Weight 272.28 g/mol
Molecular Formula C13H8N2O3S
XLogP35.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass272.02556330 g/mol
Monoisotopic Mass272.02556330 g/mol
Topological Polar Surface Area99.5 Ų
Heavy Atom Count19
Formal Charge0
Complexity349
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1