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Overview of CAS 56961-25-2

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4CH-014112
PharmaCompass
  • Chemistry
4CH-014112
Also known as: 56961-25-2, 3,5-dichloro-4-aminobenzoic acid, Benzoic acid, 4-amino-3,5-dichloro-, Nab-930, Einecs 260-468-9, Brn 2805751
Molecular Formula
C7H5Cl2NO2
Molecular Weight
206.022  g/mol
InChI Key
UHXYYTSWBYTDPD-UHFFFAOYSA-N
FDA UNII
BIK7NS3B2F

1 2D Structure

4CH-014112

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. Nab-930

5. Einecs 260-468-9

6. Brn 2805751

7. Ai3-33338

8. 4-amino-3,5-dichlorobenzoicacid

9. Uhxyytswbytdpd-uhfffaoysa-n

10. Mfcd00017091

11. Unii-bik7ns3b2f

12. Nsc100894

13. Pubchem14451

14. Acmc-209xmx

15. Bik7ns3b2f

16. Nciopen2_006893

17. 4-14-00-01279 (beilstein Handbook Reference)

18. Ksc495s0n

19. Schembl285092

20. 4-carboxy-2,6-dichloroaniline

21. Ac1l270v

22. Ctk3j5906

23. Dtxsid30205526

24. Molport-001-757-134

25. Bb_sc-9028

26. Zinc156654

27. 4-amino-3,5-dichloro Benzoic Acid

28. 4-amino-3,5-dichloro-benzoic Acid

29. Act08051

30. Ks-00000v1i

31. Anw-47863

32. Bbl018964

33. Sbb003491

34. Stk947691

35. 4-amino-3,5-dichlorobenzoic Acid #

36. Akos005061326

37. Am84172

38. Cm12370

39. Mcule-4128298090

40. Nsc-100894

41. Vz25719

42. Tra-0184448

43. 4-amino-3,5-dichlorobenzoic Acid, 98%

44. Aj-13860

45. Ak-51517

46. An-40063

47. As-19419

48. Br-51517

49. Kb-36315

50. Ls-35766

51. Sc-77925

52. Ab0033957

53. Db-022019

54. Rt-002766

55. St2418086

56. 4ch-014112

57. Bg00604049

58. Ft-0602527

59. St50320188

60. Tl80074082

61. X8034

62. A-8663

63. Benzoic Acid, 4-amino-3,5-dichloro- (6ci,9ci)

64. I01-8044

65. Z1695797877

2.4 Create Date
2005-03-26
3 Chemical and Physical Properties
Molecular Weight 206.022 g/mol
Molecular Formula C7H5Cl2NO2
XLogP32.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass204.97 g/mol
Monoisotopic Mass204.97 g/mol
Topological Polar Surface Area63.3 A^2
Heavy Atom Count12
Formal Charge0
Complexity176
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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