CAS 1075705-01-9

1 2D Structure

CAS 1075705-01-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-fluoro-2-methoxy-5-nitroaniline

2.1.2 InChI

InChI=1S/C7H7FN2O3/c1-13-7-2-4(8)6(10(11)12)3-5(7)9/h2-3H,9H2,1H3

2.1.3 InChI Key

FYSIGSQCZXQTIH-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC1=CC(=C(C=C1N)[N+](=O)[O-])F

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1075705-01-9

2. 4-fluoro-5-nitro-o-anisidine

3. 4-fluoro-2-methoxy-5-nitro-aniline

4. Mfcd23098941

5. Schembl2924231

6. Dtxsid90726363

7. 2-amino-5-fluoro-4-nitroanisole

8. Bcp09961

9. Cs-b0928

10. Am9924

11. Bbl102576

12. Stl556379

13. Zinc88246990

14. Akos017343630

15. Ds-7906

16. Sb13171

17. Ac-30106

18. Sy060358

19. F1246

20. Ft-0777982

21. A856934

2.3 Create Date

2012-08-08

3 Chemical and Physical Properties

Molecular Formula	C₇H₇FN₂O₃
Molecular Weight	186.14 g/mol
XLogP3	1.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Exact Mass	186.04407025 g/mol
Monoisotopic Mass	186.04407025 g/mol
Topological Polar Surface Area	81.1 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	197
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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