CAS 77095-51-3

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Also known as: 77095-51-3, 1-benzofuran-6-carboxylic acid, 6-benzofurancarboxylic acid, Mfcd01006751, 6-benzofurancarboxylicacid, Schembl879386

Molecular Formula

C₉H₆O₃

Molecular Weight

162.14 g/mol

InChI Key

RVDHGRQELZPGCO-UHFFFAOYSA-N

1 2D Structure

CAS 77095-51-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-benzofuran-6-carboxylic acid

2.1.2 InChI

InChI=1S/C9H6O3/c10-9(11)7-2-1-6-3-4-12-8(6)5-7/h1-5H,(H,10,11)

2.1.3 InChI Key

RVDHGRQELZPGCO-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=CC2=C1C=CO2)C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 77095-51-3

2. 1-benzofuran-6-carboxylic Acid

3. 6-benzofurancarboxylic Acid

4. Mfcd01006751

5. 6-benzofurancarboxylicacid

6. Schembl879386

7. Benzo[b]furan-6-carboxylic Acid

8. Dtxsid30591395

9. Bcp16992

10. Zinc5428878

11. Cyclopenta[c]pyran-7-carboxylic Acid

12. Akos006274780

13. Cs-w020469

14. Mb01639

15. Ac-29750

16. Da-19695

17. Ds-11168

18. Sy046615

19. Am20041150

20. Ft-0645503

21. A838957

22. J-519749

2.3 Create Date

2007-12-04

3 Chemical and Physical Properties

Molecular Formula	C₉H₆O₃
Molecular Weight	162.14 g/mol
XLogP3	1.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	162.031694049 g/mol
Monoisotopic Mass	162.031694049 g/mol
Topological Polar Surface Area	50.4 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	190
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