CAS 42016-93-3

1 2D Structure

CAS 42016-93-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-chloro-4-iodoaniline

2.1.2 InChI

InChI=1S/C6H5ClIN/c7-5-3-4(8)1-2-6(5)9/h1-3H,9H2

2.1.3 InChI Key

MYDAOWXYGPEPJT-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=C(C=C1I)Cl)N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 42016-93-3

2. 2-chloro-4-iodo-phenylamine

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

4. Mfcd00025298

5. 2-chloro-4-iodo-aniline

6. Ccris 9438

7. Nsc137040

8. Nsc 137040

9. 2-chloro-4-iodoanilline

10. Schembl219910

11. 2-chloro-4-iodoaniline, 97%

12. Dtxsid40962158

13. Zinc164206

14. Act07765

15. Str06050

16. Stk345442

17. Akos000111245

18. Ac-3727

19. Am61967

20. Nsc-137040

21. Sy014305

22. Db-050834

23. Bb 0245925

24. C1781

25. Cs-0045016

26. Ft-0611781

27. A19795

28. Z425484848

2.3 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₆H₅ClIN
Molecular Weight	253.47 g/mol
XLogP3	2.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Exact Mass	252.91552 g/mol
Monoisotopic Mass	252.91552 g/mol
Topological Polar Surface Area	26 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	99.1
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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