CAS 58861-48-6

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Also known as: 58861-48-6, 2-(4-fluorophenyl)-thiophene, 2-(4-fluoro-phenyl)-thiophene, 72tg563tmb, Canagliflozin related impurity 14, Mfcd06802535

Molecular Formula

C₁₀H₇FS

Molecular Weight

178.23 g/mol

InChI Key

PURJRGMZIKXDMW-UHFFFAOYSA-N

FDA UNII

72TG563TMB

1 2D Structure

CAS 58861-48-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(4-fluorophenyl)thiophene

2.1.2 InChI

InChI=1S/C10H7FS/c11-9-5-3-8(4-6-9)10-2-1-7-12-10/h1-7H

2.1.3 InChI Key

PURJRGMZIKXDMW-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CSC(=C1)C2=CC=C(C=C2)F

2.2 Other Identifiers

2.2.1 UNII

72TG563TMB

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 58861-48-6

2. 2-(4-fluorophenyl)-thiophene

3. 2-(4-fluoro-phenyl)-thiophene

4. 72tg563tmb

5. Canagliflozin Related Impurity 14

6. Mfcd06802535

7. Thiophene, 2-(4-fluorophenyl)-

8. 4-fluorophenylthiphene

9. Ec 611-756-1

10. Unii-72tg563tmb

11. Schembl154088

12. Amy8652

13. Dtxsid60619591

14. Bcp22383

15. Cs-m2131

16. Zinc8764139

17. Bbl103247

18. Geo-03158

19. Stl557057

20. Akos004118865

21. Pb10393

22. Ac-29154

23. Ds-15181

24. Sy042584

25. Db-013907

26. Bb 0223633

27. F0724

28. Ft-0657107

29. P10422

30. 861f486

31. A832044

32. J-505998

2.4 Create Date

2007-12-05

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₇FS
Molecular Weight	178.23 g/mol
XLogP3	3.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	178.02524956 g/mol
Monoisotopic Mass	178.02524956 g/mol
Topological Polar Surface Area	28.2 Å²
Heavy Atom Count	12
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