CAS 5118-13-8

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Also known as: 5118-13-8, 4-bromo-benzo[b]thiophene, 4-bromo-1-benzothiophene, 4-bromobenzothiophene, Benzo[b]thiophene, 4-bromo-, Mfcd08669544

Molecular Formula

C₈H₅BrS

Molecular Weight

213.10 g/mol

InChI Key

QPBSEYFVZDMBFW-UHFFFAOYSA-N

1 2D Structure

CAS 5118-13-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-bromo-1-benzothiophene

2.1.2 InChI

InChI=1S/C8H5BrS/c9-7-2-1-3-8-6(7)4-5-10-8/h1-5H

2.1.3 InChI Key

QPBSEYFVZDMBFW-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC2=C(C=CS2)C(=C1)Br

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 5118-13-8

2. 4-bromo-benzo[b]thiophene

3. 4-bromo-1-benzothiophene

4. 4-bromobenzothiophene

5. Benzo[b]thiophene, 4-bromo-

6. Mfcd08669544

7. 4-bromo-benzo(b)thiophene

8. 4-bromobenzo[b]-thiophene

9. Schembl295451

10. Dtxsid40477434

11. Bcp06885

12. Zinc8700543

13. Bbl101095

14. Rb3307

15. Stl554889

16. Akos005256733

17. Am90104

18. Cs-w019783

19. Pb20282

20. Ps-7977

21. Sy013869

22. Db-071318

23. Ft-0696229

2.3 Create Date

2007-02-07

3 Chemical and Physical Properties

Molecular Formula	C₈H₅BrS
Molecular Weight	213.10 g/mol
XLogP3	3.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Exact Mass	211.92953 g/mol
Monoisotopic Mass	211.92953 g/mol
Topological Polar Surface Area	28.2 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	126
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