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Also known as: 376592-58-4, 3-(5-chloro-2-hydroxy-3-nitrophenyl)benzoic acid, Ln3aff6ly4, 5'-chloro-2'-hydroxy-3'-nitro-(1,1'-biphenyl)-3-carboxylic acid, 5'-chloro-2'-hydroxy-3'-nitro[1,1'-biphenyl]-3-carboxylic acid, 5'-chloro-2'-hydroxy-3'-nitro(1,1'-biphenyl)-3-carboxylic acid
Molecular Formula
C13H8ClNO5
Molecular Weight
293.66  g/mol
InChI Key
PGNTVCRTPYDGRN-UHFFFAOYSA-N
FDA UNII
LN3AFF6LY4

CAS 376592-58-4
1 2D Structure

CAS 376592-58-4

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
3-(5-chloro-2-hydroxy-3-nitrophenyl)benzoic acid
2.1.2 InChI
InChI=1S/C13H8ClNO5/c14-9-5-10(12(16)11(6-9)15(19)20)7-2-1-3-8(4-7)13(17)18/h1-6,16H,(H,17,18)
2.1.3 InChI Key
PGNTVCRTPYDGRN-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1=CC(=CC(=C1)C(=O)O)C2=C(C(=CC(=C2)Cl)[N+](=O)[O-])O
2.2 Other Identifiers
2.2.1 UNII
LN3AFF6LY4
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 376592-58-4

2. 3-(5-chloro-2-hydroxy-3-nitrophenyl)benzoic Acid

3. Ln3aff6ly4

4. 5'-chloro-2'-hydroxy-3'-nitro-(1,1'-biphenyl)-3-carboxylic Acid

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

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

7. Unii-ln3aff6ly4

8. Amy804

9. Schembl2404465

10. Dtxsid30610510

11. 5'-chloro-2'-hydroxy-3'-nitro-[1,1'-biphenyl]-3-carboxylicacid

12. Bcp14188

13. Cs-b0771

14. Mfcd13184302

15. Zinc36377904

16. Akos016004357

17. Ds-3721

18. Ac-30854

19. Db-069582

20. Ft-0654505

21. F11837

22. A823812

23. 3-(5-chloranyl-3-nitro-2-oxidanyl-phenyl)benzoic Acid

24. [1,1'-biphenyl]-3-carboxylic Acid,5'-chloro-2'-hydroxy-3'-nitro-

25. 5'-chloro-2'-hydoxy-3'-nitro-(1,1'-biphenyl)-3-carboxylic Acid

26. [1,1'-biphenyl]-3-carboxylic Acid, 5'-chloro-2'-hydroxy-3'-nitro-

2.4 Create Date
2007-12-05
3 Chemical and Physical Properties
Molecular Weight 293.66 g/mol
Molecular Formula C13H8ClNO5
XLogP33.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass293.0091000 g/mol
Monoisotopic Mass293.0091000 g/mol
Topological Polar Surface Area103 Ų
Heavy Atom Count20
Formal Charge0
Complexity385
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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