CAS 399-95-1

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Also known as: 399-95-1, 3-fluoro-4-aminophenol, 2-fluoro-4-hydroxyaniline, Phenol, 4-amino-3-fluoro-, 4-amino-3-fluoro-phenol, Mfcd00077452

Molecular Formula

C₆H₆FNO

Molecular Weight

127.12 g/mol

InChI Key

MNPLTKHJEAFOCA-UHFFFAOYSA-N

1 2D Structure

CAS 399-95-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-amino-3-fluorophenol

2.1.2 InChI

InChI=1S/C6H6FNO/c7-5-3-4(9)1-2-6(5)8/h1-3,9H,8H2

2.1.3 InChI Key

MNPLTKHJEAFOCA-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=C(C=C1O)F)N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 399-95-1

2. 3-fluoro-4-aminophenol

3. 2-fluoro-4-hydroxyaniline

4. Phenol, 4-amino-3-fluoro-

5. 4-amino-3-fluoro-phenol

6. Mfcd00077452

7. 3-fluoro-4-amino-phenol

8. 4-amino-3 -fluorophenol

9. Ec 402-230-0

10. Schembl33965

11. Dtxsid60192950

12. Act11612

13. Bcp07694

14. Cs-m1784

15. Zinc2555149

16. Akos009158959

17. Ac-3748

18. Bp20315

19. Fd16013

20. Ps-9172

21. Bp-20315

22. Sy031709

23. Db-006638

24. A6676

25. Am20050554

26. Ft-0617494

27. 399a951

28. J-514362

29. 4-amino-3-fluorophenol 100 Microg/ml In Acetonitrile

2.3 Create Date

2005-07-19

3 Chemical and Physical Properties

Molecular Formula	C₆H₆FNO
Molecular Weight	127.12 g/mol
XLogP3	1.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	127.043341977 g/mol
Monoisotopic Mass	127.043341977 g/mol
Topological Polar Surface Area	46.2 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