CAS 825-41-2

LGM Pharma accelerates & optimizes the new product pathway from early development through commercialization.

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Also known as: 825-41-2, Benzenamine, 3-chloro-4-nitro-, Aniline, 3-chloro-4-nitro-, 3-chloro-4-nitrobenzenamine, Nsc39966, 4-nitro-3-chloranilin

Molecular Formula

C₆H₅ClN₂O₂

Molecular Weight

172.57 g/mol

InChI Key

LDSIOPGMLLPSSR-UHFFFAOYSA-N

1 2D Structure

CAS 825-41-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-chloro-4-nitroaniline

2.1.2 InChI

InChI=1S/C6H5ClN2O2/c7-5-3-4(8)1-2-6(5)9(10)11/h1-3H,8H2

2.1.3 InChI Key

LDSIOPGMLLPSSR-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=C(C=C1N)Cl)[N+](=O)[O-]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 825-41-2

2. Benzenamine, 3-chloro-4-nitro-

3. Aniline, 3-chloro-4-nitro-

4. 3-chloro-4-nitrobenzenamine

5. Nsc39966

6. 4-nitro-3-chloranilin

7. 2-chloro-4-aminonitrobenzene

8. 3-chloro-4-nitro-phenylamine

9. Schembl358948

10. Dtxsid40231795

11. Act05853

12. Amy28279

13. Zinc4578814

14. Mfcd00085922

15. Nsc 39966

16. Nsc-39966

17. Akos005257732

18. Gs-3810

19. Cs-0094684

20. Ft-0607340

21. Ft-0632997

22. En300-67093

23. I10236

24. A840366

25. Ae-562/43459376

26. Q15632824

27. Z1263529656

2.3 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₆H₅ClN₂O₂
Molecular Weight	172.57 g/mol
XLogP3	1.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	172.0039551 g/mol
Monoisotopic Mass	172.0039551 g/mol
Topological Polar Surface Area	71.8 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	159
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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