4CH-014112

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Also known as: 56961-25-2, 3,5-dichloro-4-aminobenzoic acid, Benzoic acid, 4-amino-3,5-dichloro-, 4-amino-3,5-dichlorobenzoicacid, Bik7ns3b2f, Nsc-100894

Molecular Formula

C₇H₅Cl₂NO₂

Molecular Weight

206.02 g/mol

InChI Key

UHXYYTSWBYTDPD-UHFFFAOYSA-N

FDA UNII

BIK7NS3B2F

1 2D Structure

CAS 56961-25-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-amino-3,5-dichlorobenzoic acid

2.1.2 InChI

InChI=1S/C7H5Cl2NO2/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2H,10H2,(H,11,12)

2.1.3 InChI Key

UHXYYTSWBYTDPD-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=C(C=C(C(=C1Cl)N)Cl)C(=O)O

2.2 Other Identifiers

2.2.1 UNII

BIK7NS3B2F

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 56961-25-2

2. 3,5-dichloro-4-aminobenzoic Acid

3. Benzoic Acid, 4-amino-3,5-dichloro-

4. 4-amino-3,5-dichlorobenzoicacid

5. Bik7ns3b2f

6. Nsc-100894

7. Nab-930

8. Einecs 260-468-9

9. Unii-bik7ns3b2f

10. Brn 2805751

11. Ai3-33338

12. 4-amino-3,5-dichloro-benzoic Acid

13. Mfcd00017091

14. Nsc100894

15. Nciopen2_006893

16. 4-14-00-01279 (beilstein Handbook Reference)

17. Schembl285092

18. Dtxsid30205526

19. Zinc156654

20. 4-amino-3,5-dichloro Benzoic Acid

21. Act08051

22. Bbl018964

23. Stk947691

24. 4-amino-3,5-dichlorobenzoic Acid #

25. 2-amino-5-chlorobenzo[d]oxazol-6-ol

26. Akos005061326

27. Am84172

28. Cs-w015355

29. Nsc 100894

30. Sb77417

31. 4-amino-3,5-dichlorobenzoic Acid, 98%

32. As-19419

33. Db-022019

34. Ft-0602527

35. Q27274687

36. Z1695797877

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₇H₅Cl₂NO₂
Molecular Weight	206.02 g/mol
XLogP3	2.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	204.9697338 g/mol
Monoisotopic Mass	204.9697338 g/mol
Topological Polar Surface Area	63.3 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	176
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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