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Also known as: 376591-95-6, 3-(2-hydroxy-3-nitrophenyl)benzoic acid, 2'-hydroxy-3'-nitrobiphenyl-3-carboxylic acid, [1,1'-biphenyl]-3-carboxylicacid, 2'-hydroxy-3'-nitro-, Schembl408308, Dtxsid40626324
Molecular Formula
C13H9NO5
Molecular Weight
259.21  g/mol
InChI Key
JCFPSTQCDAZKJN-UHFFFAOYSA-N

CAS 376591-95-6
1 2D Structure

CAS 376591-95-6

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
3-(2-hydroxy-3-nitrophenyl)benzoic acid
2.1.2 InChI
InChI=1S/C13H9NO5/c15-12-10(5-2-6-11(12)14(18)19)8-3-1-4-9(7-8)13(16)17/h1-7,15H,(H,16,17)
2.1.3 InChI Key
JCFPSTQCDAZKJN-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1=CC(=CC(=C1)C(=O)O)C2=C(C(=CC=C2)[N+](=O)[O-])O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 376591-95-6

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

3. 2'-hydroxy-3'-nitrobiphenyl-3-carboxylic Acid

4. [1,1'-biphenyl]-3-carboxylicacid, 2'-hydroxy-3'-nitro-

5. Schembl408308

6. Dtxsid40626324

7. Amy18518

8. Bqa59195

9. Geo-01542

10. Zinc40433875

11. As-69305

12. Db-122187

13. Ft-0689794

14. 2'-hydroxy-3'-nitro-3-biphenylcarboxylic Acid

15. E78329

16. 2-hydroxy-3-nitro-biphenyl-3-carboxylicacid

17. 2'-hydroxy-3'-nitro-[1,1'-biphenyl]-3-carboxylicacid

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

19. 3trade Mark-nitro-2trade Mark-hydroxy[1,1trade Mark]-biphenyl-3-carboxylic Acid

2.3 Create Date
2007-12-05
3 Chemical and Physical Properties
Molecular Weight 259.21 g/mol
Molecular Formula C13H9NO5
XLogP33.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass259.04807239 g/mol
Monoisotopic Mass259.04807239 g/mol
Topological Polar Surface Area103 Ų
Heavy Atom Count19
Formal Charge0
Complexity353
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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