CAS 5773-80-8

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Also known as: 5773-80-8, 6-bromonaphthalene-2-carboxylic acid, 2-naphthalenecarboxylic acid, 6-bromo-, 6-bromo-2-naphthalenecarboxylic acid, Mfcd01075720, 6-bromo-2-napthoic acid

Molecular Formula

C₁₁H₇BrO₂

Molecular Weight

251.08 g/mol

InChI Key

NPMCAVBMOTZUPD-UHFFFAOYSA-N

1 2D Structure

CAS 5773-80-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

6-bromonaphthalene-2-carboxylic acid

2.1.2 InChI

InChI=1S/C11H7BrO2/c12-10-4-3-7-5-9(11(13)14)2-1-8(7)6-10/h1-6H,(H,13,14)

2.1.3 InChI Key

NPMCAVBMOTZUPD-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC2=C(C=CC(=C2)Br)C=C1C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 5773-80-8

2. 6-bromonaphthalene-2-carboxylic Acid

3. 2-naphthalenecarboxylic Acid, 6-bromo-

4. 6-bromo-2-naphthalenecarboxylic Acid

5. Mfcd01075720

6. 6-bromo-2-napthoic Acid

7. 6-bromo-2-naphthalene Carboxylic Acid

8. Schembl203205

9. 6-bromo-2-naphthylacetic Acid

10. Amy8818

11. Dtxsid90404154

12. 6-bromo-2-naphthioc Acid

13. Zinc156438

14. 6-bromo-naphthalene-2-carboxylic Acid

15. Akos015892556

16. 6-bromo-2-naphthoic Acid, Aldrichcpr

17. Ac-1312

18. Cs-w009021

19. 6-bromanylnaphthalene-2-carboxylic Acid

20. As-10945

21. Sy008220

22. Db-029230

23. B3823

24. Ft-0620975

25. F13882

26. 773b808

27. A831576

28. A869600

29. Q-100664

30. Z1696844431

2.3 Create Date

2005-09-15

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₇BrO₂
Molecular Weight	251.08 g/mol
XLogP3	4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	249.96294 g/mol
Monoisotopic Mass	249.96294 g/mol
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	229
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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