CAS 872-31-1

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Also known as: 872-31-1, Thiophene, 3-bromo-, 3-thienyl bromide, 3-bromothiofuran, 3-bromo-thiophene, .beta.-bromothiophene

Molecular Formula

C₄H₃BrS

Molecular Weight

163.04 g/mol

InChI Key

XCMISAPCWHTVNG-UHFFFAOYSA-N

FDA UNII

G818Z74YV0

1 2D Structure

CAS 872-31-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-bromothiophene

2.1.2 InChI

InChI=1S/C4H3BrS/c5-4-1-2-6-3-4/h1-3H

2.1.3 InChI Key

XCMISAPCWHTVNG-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CSC=C1Br

2.2 Other Identifiers

2.2.1 UNII

G818Z74YV0

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 872-31-1

2. Thiophene, 3-bromo-

3. 3-thienyl Bromide

4. 3-bromothiofuran

5. 3-bromo-thiophene

6. .beta.-bromothiophene

7. 3-bromo Thiophene

8. Thiophene, 3-bromo-, Homopolymer

9. G818z74yv0

10. Nsc-96612

11. Beta-bromothiophene

12. 84928-93-8

13. Einecs 212-821-3

14. Nsc 96612

15. 3-bromothiphene

16. 3-bromthiophene

17. Nsc96612

18. Mfcd00005464

19. 3-bromothiophene, 97%

20. Schembl7276

21. Bidd:gt0802

22. Unii-g818z74yv0

23. Dtxsid2022129

24. Act10486

25. Zinc1626895

26. Akos005257789

27. Ac-4899

28. Am81213

29. Cs-w009226

30. Pb48063

31. Ps-5773

32. Db-006386

33. B1067

34. Ft-0600846

35. En300-36196

36. A19254

37. P20051

38. Q927001

39. Q-101190

40. W-204354

41. F0001-2168

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₄H₃BrS
Molecular Weight	163.04 g/mol
XLogP3	2.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Exact Mass	161.91388 g/mol
Monoisotopic Mass	161.91388 g/mol
Topological Polar Surface Area	28.2 Å²
Heavy Atom Count	6
Formal Charge	0
Complexity	46.8
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

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