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Also known as: 6946-22-1, 1,2-benzenedicarboxylic acid, 3-amino-, hydrochloride, 3-aminophthalic acid;hydrochloride, 3-aminophthalic acid hcl, 3-aminophthalic acid, hcl, Phthalic acid, hydrochloride
Molecular Formula
C8H8ClNO4
Molecular Weight
217.60  g/mol
InChI Key
ZBZAVEORKXFUQB-UHFFFAOYSA-N

CAS 6946-22-1
1 2D Structure

CAS 6946-22-1

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
3-aminophthalic acid;hydrochloride
2.1.2 InChI
InChI=1S/C8H7NO4.ClH/c9-5-3-1-2-4(7(10)11)6(5)8(12)13;/h1-3H,9H2,(H,10,11)(H,12,13);1H
2.1.3 InChI Key
ZBZAVEORKXFUQB-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1=CC(=C(C(=C1)N)C(=O)O)C(=O)O.Cl
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 6946-22-1

2. 1,2-benzenedicarboxylic Acid, 3-amino-, Hydrochloride

3. 3-aminophthalic Acid;hydrochloride

4. 3-aminophthalic Acid Hcl

5. 3-aminophthalic Acid, Hcl

6. Phthalic Acid, Hydrochloride

7. 1, 3-amino-, Hydrochloride

8. 3-aminobenzene-1,2-dicarboxylic Acid Hydrochloride

9. Einecs 230-106-4

10. Nsc 56716

11. Nsc 127008

12. Phthalic Acid, 3-amino-, Hydrochloride

13. Ghl.pd_mitscher_leg0.1315

14. 3-aminophthalicacidhydrochloride

15. Schembl2285638

16. Dtxsid3064514

17. Amy4086

18. Zbzaveorkxfuqb-uhfffaoysa-n

19. 1,2-benzenedicarboxylic Acid, 3-amino-, Hydrochloride (1:1)

20. 3-amino Phthalic Acid Hydrochloride

21. Bcp13262

22. Nsc56716

23. Mfcd00017644

24. Nsc-56716

25. Nsc127008

26. Akos005217022

27. Nsc-127008

28. Ac-30415

29. Ds-15972

30. Cs-0040845

31. Ft-0615057

32. 3-aminophthalic Acid Hydrochloride, Aldrichcpr

33. En300-7392923

34. A836506

2.3 Create Date
2005-07-19
3 Chemical and Physical Properties
Molecular Weight 217.60 g/mol
Molecular Formula C8H8ClNO4
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area101
Heavy Atom Count14
Formal Charge0
Complexity228
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2

BUILDING BLOCK

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