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CHEMISTRY

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Chemistry

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Also known as: 5194-37-6, 4-bromo-1-benzothiophene-2-carboxylic acid, 4-bromo-benzo[b]thiophene-2-carboxylic acid, Benzo[b]thiophene-2-carboxylic acid, 4-bromo-, Schembl1091931, Dtxsid50541559

Molecular Formula

C₉H₅BrO₂S

Molecular Weight

257.11 g/mol

InChI Key

LAYNZUFIYSYHIV-UHFFFAOYSA-N

CAS 5194-37-6

1 2D Structure

CAS 5194-37-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-bromo-1-benzothiophene-2-carboxylic acid

2.1.2 InChI

InChI=1S/C9H5BrO2S/c10-6-2-1-3-7-5(6)4-8(13-7)9(11)12/h1-4H,(H,11,12)

2.1.3 InChI Key

LAYNZUFIYSYHIV-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC2=C(C=C(S2)C(=O)O)C(=C1)Br

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 5194-37-6

2. 4-bromo-1-benzothiophene-2-carboxylic Acid

3. 4-bromo-benzo[b]thiophene-2-carboxylic Acid

4. Benzo[b]thiophene-2-carboxylic Acid, 4-bromo-

5. Schembl1091931

6. Dtxsid50541559

7. Amy29118

8. Bcp28443

9. Mfcd03407342

10. Zinc12336626

11. Akos005072800

12. Ga-0924

13. Pb18598

14. 4-bromobenzo[b]thiophene-2-carboxylicacid

15. Db-071461

16. Cs-0041386

17. Ft-0681052

18. P10257

19. A871113

20. J-514806

2.3 Create Date

2007-02-08

3 Chemical and Physical Properties

Molecular Formula	C₉H₅BrO₂S
Molecular Weight	257.11 g/mol
XLogP3	3.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	255.91936 g/mol
Monoisotopic Mass	255.91936 g/mol
Topological Polar Surface Area	65.5 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	222
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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