CAS 609-40-5

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Also known as: 609-40-5, Thiophene, 2-nitro-, 2-nitro-thiophene, 2-nitro thiophene, Mfcd00005425, 2-nitrothiophene, tech., 85%

Molecular Formula

C₄H₃NO₂S

Molecular Weight

129.14 g/mol

InChI Key

JIZRGGUCOQKGQD-UHFFFAOYSA-N

1 2D Structure

CAS 609-40-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-nitrothiophene

2.1.2 InChI

InChI=1S/C4H3NO2S/c6-5(7)4-2-1-3-8-4/h1-3H

2.1.3 InChI Key

JIZRGGUCOQKGQD-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CSC(=C1)[N+](=O)[O-]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 609-40-5

2. Thiophene, 2-nitro-

3. 2-nitro-thiophene

4. 2-nitro Thiophene

5. Mfcd00005425

6. 2-nitrothiophene, Tech., 85%

7. Nsc 5371

8. Einecs 210-190-9

9. Nitrothiophene

10. Ai3-16618

11. 2-nitrothiofene

12. Nsc5371

13. 2-nitrothiophene, Tech.

14. Wln: T5sj Bnw

15. Bidd:gt0164

16. Schembl136001

17. Dtxsid9060570

18. Jizrggucoqkgqd-uhfffaoysa-

19. Nsc-5371

20. Zinc1680876

21. Stl282559

22. Akos000268995

23. Ac-4912

24. Cs-w016550

25. Gs-6133

26. 2-nitrothiophene, 85%, Technical Grade

27. Db-053752

28. Am20100484

29. Ft-0613223

30. Ft-0695552

31. N0407

32. F13472

33. W-105221

34. Q27452741

2.3 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₄H₃NO₂S
Molecular Weight	129.14 g/mol
XLogP3	1.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	128.98844951 g/mol
Monoisotopic Mass	128.98844951 g/mol
Topological Polar Surface Area	74.1 Å²
Heavy Atom Count	8
Formal Charge	0
Complexity	101
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