CAS 6946-22-1

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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

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 Formula	C₈H₈ClNO₄
Molecular Weight	217.60 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	101
Heavy Atom Count	14
Formal Charge	0
Complexity	228
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	2