4,5-Dichloro-2-nitroaniline

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Also known as: 6641-64-1, 3,4-dichloro-6-nitroaniline, Benzenamine, 4,5-dichloro-2-nitro-, 2-nitro-4,5-dichloroaniline, Mfcd00007770, 3i0g2adu1l

Molecular Formula

C₆H₄Cl₂N₂O₂

Molecular Weight

207.01 g/mol

InChI Key

FSGTULQLEVAYRS-UHFFFAOYSA-N

FDA UNII

3I0G2ADU1L

1 2D Structure

CAS 6641-64-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4,5-dichloro-2-nitroaniline

2.1.2 InChI

InChI=1S/C6H4Cl2N2O2/c7-3-1-5(9)6(10(11)12)2-4(3)8/h1-2H,9H2

2.1.3 InChI Key

FSGTULQLEVAYRS-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=C(C(=CC(=C1Cl)Cl)[N+](=O)[O-])N

2.2 Other Identifiers

2.2.1 UNII

3I0G2ADU1L

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 6641-64-1

2. 3,4-dichloro-6-nitroaniline

3. Benzenamine, 4,5-dichloro-2-nitro-

4. 2-nitro-4,5-dichloroaniline

5. Mfcd00007770

6. 3i0g2adu1l

7. 4.5-dichloro-2-nitroaniline

8. Nsc-17012

9. 1-amino-4,5-dichloro-2-nitrobenzene

10. 4,5-dichloro-2-nitrobenzenamine

11. Unii-3i0g2adu1l

12. 4,5-dichloro-2-nitro-aniline

13. Nsc17012

14. Einecs 229-657-3

15. Schembl1193334

16. Schembl9939970

17. Chembl4451591

18. Dtxsid0073376

19. 4,5-dichloro-2-nitro-phenylamine

20. Act00121

21. Zinc4289464

22. Nsc 17012

23. 4,5-dichloro-2-nitroaniline, 96%

24. Akos000425466

25. Ac-2969

26. Cs-w015295

27. Ps-5761

28. Sb78421

29. Aniline, 4,5-dichloro-2-nitro-

30. Sy003445

31. Db-028651

32. Am20060383

33. D4041

34. Ft-0614218

35. A1-08017

36. W-104751

37. Q27257235

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₆H₄Cl₂N₂O₂
Molecular Weight	207.01 g/mol
XLogP3	2.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	205.9649828 g/mol
Monoisotopic Mass	205.9649828 g/mol
Topological Polar Surface Area	71.8 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	185
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