CAS 610-27-5

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Also known as: 610-27-5, 5-nitrophthalic acid, 4-nitrobenzene-1,2-dicarboxylic acid, 1,2-benzenedicarboxylic acid, 4-nitro-, Phthalic acid, 4-nitro-, 4-nitrophthalicacid

Molecular Formula

C₈H₅NO₆

Molecular Weight

211.13 g/mol

InChI Key

SLBQXWXKPNIVSQ-UHFFFAOYSA-N

1 2D Structure

CAS 610-27-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-nitrophthalic acid

2.1.2 InChI

InChI=1S/C8H5NO6/c10-7(11)5-2-1-4(9(14)15)3-6(5)8(12)13/h1-3H,(H,10,11)(H,12,13)

2.1.3 InChI Key

SLBQXWXKPNIVSQ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=C(C=C1[N+](=O)[O-])C(=O)O)C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 610-27-5

2. 5-nitrophthalic Acid

3. 4-nitrobenzene-1,2-dicarboxylic Acid

4. 1,2-benzenedicarboxylic Acid, 4-nitro-

5. Phthalic Acid, 4-nitro-

6. 4-nitrophthalicacid

7. Mfcd00007252

8. Nsc 5395

9. Einecs 210-215-3

10. P-nitrophthalic Acid

11. 4-nitro-phthalic Acid

12. Ai3-08820

13. Unii-kgn4549btd

14. Kgn4549btd

15. 4-nitrophthalic Acid, 92%

16. Schembl260006

17. 4-nitrobenzene-1,2-dioic Acid

18. Chembl2179898

19. Dtxsid8060581

20. Nsc5395

21. Zinc157056

22. 4-nitrophthalic Acid, >=97.0%

23. Amy17987

24. Cs-m0147

25. Nsc-5395

26. Bbl027637

27. Stk397442

28. Akos000120353

29. Akos025395684

30. Ac-4825

31. As-15912

32. Sy035500

33. 4-nitrophthalic Acid 100 Ng/ml In Water

34. Ft-0602369

35. N0244

36. J-515887

37. Z56781926

38. F0001-1599

39. K8g

2.3 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₈H₅NO₆
Molecular Weight	211.13 g/mol
XLogP3	0.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	2
Exact Mass	211.01168688 g/mol
Monoisotopic Mass	211.01168688 g/mol
Topological Polar Surface Area	120 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	296
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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