CAS 450-91-9

1 2D Structure

CAS 450-91-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-fluoro-2-methoxyaniline

2.1.2 InChI

InChI=1S/C7H8FNO/c1-10-7-4-5(8)2-3-6(7)9/h2-4H,9H2,1H3

2.1.3 InChI Key

BNRRMRUVYDETQC-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC1=C(C=CC(=C1)F)N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 450-91-9

2. 2-methoxy-4-fluoroaniline

3. 4-fluoro-o-anisidine

4. Benzenamine, 4-fluoro-2-methoxy-

5. 4-fluoro-2-methoxybenzenamine

6. Mfcd00077536

7. 4-fluoro-2-methoxy-aniline

8. 4-fluoro-2-methoxyphenylamine

9. Schembl455982

10. 2-amino-5-fluoroanisole[4-fluoro-2-methoxyaniline]

11. 4-fluoro-2-(methyloxy)aniline

12. 4-fluoro-2-methoxy-phenylamine

13. (4-fluoro-2-methoxyphenyl)amine

14. Dtxsid70543136

15. Act00116

16. Bcp11916

17. Cs-b0927

18. Zinc16159540

19. Akos000149628

20. Ccg-325856

21. Gs-4323

22. Mb00562

23. Ac-28647

24. Sy026829

25. Db-070625

26. Am20050535

27. F1003

28. Ft-0647125

29. En300-31570

30. J-515338

31. Z1262396038

2.3 Create Date

2007-02-08

3 Chemical and Physical Properties

Molecular Formula	C₇H₈FNO
Molecular Weight	141.14 g/mol
XLogP3	1.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	141.058992041 g/mol
Monoisotopic Mass	141.058992041 g/mol
Topological Polar Surface Area	35.2 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	110
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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