CAS 376592-57-3

1 2D Structure

CAS 376592-57-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-(5-chloro-2-hydroxyphenyl)benzoic acid

2.1.2 InChI

InChI=1S/C13H9ClO3/c14-10-4-5-12(15)11(7-10)8-2-1-3-9(6-8)13(16)17/h1-7,15H,(H,16,17)

2.1.3 InChI Key

ODGCLNKGAPCIAE-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=CC(=C1)C(=O)O)C2=C(C=CC(=C2)Cl)O

2.2 Other Identifiers

2.2.1 UNII

Z227A9R26S

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 376592-57-3

2. 3-(5-chloro-2-hydroxyphenyl)benzoic Acid

3. Z227a9r26s

4. 5'-chloro-2'-hydroxy[1,1'-biphenyl]-3-carboxylic Acid

5. 5'-chloro-2'-hydroxy-[1,1'-biphenyl]-3-carboxylic Acid,

6. 5'-chloro-2'-hydroxy(1,1'-biphenyl)-3-carboxylic Acid

7. Unii-z227a9r26s

8. Schembl2406313

9. 5'-chloro-2'-hydroxy-[1,1'-biphenyl]-3-carboxylicacid

10. Dtxsid90610511

11. Amy30040

12. Cs-b0770

13. Mfcd23135364

14. Zinc82048791

15. Db-123926

16. F11836

17. [1,1'-biphenyl]-3-carboxylic Acid,5'-chloro-2'-hydroxy-

18. [1,1'-biphenyl]-3-carboxylic Acid, 5'-chloro-2'-hydroxy-

19. 5-chloro-2-hydroxy-[1,1-biphenyl]-3-carboxylic Acid,

2.4 Create Date

2007-12-05

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₉ClO₃
Molecular Weight	248.66 g/mol
XLogP3	3.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	248.0240218 g/mol
Monoisotopic Mass	248.0240218 g/mol
Topological Polar Surface Area	57.5 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	282
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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