CAS 42518-98-9

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Chemistry

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Also known as: 42518-98-9, 5-chorothiophene-2-carbonyl chloride, 5-chlorothiophene-2-carbonylchloride, 5-chloro-2-thenoyl chloride, 5-chloro-2-thiophenecarbonyl chloride, 5-chloro-thiophene-2-carbonyl chloride

Molecular Formula

C₅H₂Cl₂OS

Molecular Weight

181.04 g/mol

InChI Key

BMPDCQVRKDNUAP-UHFFFAOYSA-N

FDA UNII

V8Z66S2CJ3

1 2D Structure

CAS 42518-98-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-chlorothiophene-2-carbonyl chloride

2.1.2 InChI

InChI=1S/C5H2Cl2OS/c6-4-2-1-3(9-4)5(7)8/h1-2H

2.1.3 InChI Key

BMPDCQVRKDNUAP-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=C(SC(=C1)Cl)C(=O)Cl

2.2 Other Identifiers

2.2.1 UNII

V8Z66S2CJ3

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 42518-98-9

2. 5-chorothiophene-2-carbonyl Chloride

3. 5-chlorothiophene-2-carbonylchloride

4. 5-chloro-2-thenoyl Chloride

5. 5-chloro-2-thiophenecarbonyl Chloride

6. 5-chloro-thiophene-2-carbonyl Chloride

7. 2-thiophenecarbonyl Chloride, 5-chloro-

8. V8z66s2cj3

9. Unii-v8z66s2cj3

10. Schembl76028

11. 5-chlorothiophenecarbonyl Chloride

12. Dtxsid00343348

13. 5-chlorothiophene Carbonyl Chloride

14. Albb-011190

15. Bcp11850

16. Cs-d0711

17. Zinc2168777

18. 5-chloro-thiophen-carboxylic Chloride

19. Bbl014852

20. Mfcd00043886

21. Stl197261

22. Akos005173302

23. 5-chloro Thiophene-2-carbonyl Chloride

24. Ab01959

25. 5-chloranylthiophene-2-carbonyl Chloride

26. 5-chloro-2-thiophenecarbonyl Chloride #

27. 5-chlorothiophenecarboxylic Acid Chloride

28. Ac-23924

29. As-18729

30. Db-002596

31. 5-chloro-2-thiophenecarboxylic Acid Chloride

32. 5-chloro-thiophen-2-carboxylic Acid-chloride

33. 5-chlorothiophene-2-carboxylic Acid Chloride

34. Am20090749

35. Bb 0262879

36. Ft-0639797

37. 5-chloro-thiophene-2-carboxylic Acid Chloride

38. 5-chloro-thiophene-2-carboxylic Acid-chloride

39. A825922

40. Q-102522

41. F2146-0390

2.4 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₅H₂Cl₂OS
Molecular Weight	181.04 g/mol
XLogP3	3.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	179.9203412 g/mol
Monoisotopic Mass	179.9203412 g/mol
Topological Polar Surface Area	45.3 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	128
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