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2D Structure
Also known as: 1195768-18-3, 3-amino-2-fluoro-benzoic acid methyl ester, 3-amino-2-fluorobenzoic acid methyl ester, Methyl3-amino-2-fluorobenzoate, Benzoic acid, 3-amino-2-fluoro-, methyl ester, Schembl1126859
Molecular Formula
C8H8FNO2
Molecular Weight
169.15  g/mol
InChI Key
UOYDNSRSUSNCKS-UHFFFAOYSA-N

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
methyl 3-amino-2-fluorobenzoate
2.1.2 InChI
InChI=1S/C8H8FNO2/c1-12-8(11)5-3-2-4-6(10)7(5)9/h2-4H,10H2,1H3
2.1.3 InChI Key
UOYDNSRSUSNCKS-UHFFFAOYSA-N
2.1.4 Canonical SMILES
COC(=O)C1=C(C(=CC=C1)N)F
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 1195768-18-3

2. 3-amino-2-fluoro-benzoic Acid Methyl Ester

3. 3-amino-2-fluorobenzoic Acid Methyl Ester

4. Methyl3-amino-2-fluorobenzoate

5. Benzoic Acid, 3-amino-2-fluoro-, Methyl Ester

6. Schembl1126859

7. Dtxsid80673195

8. Methyl 3-amino-2-fluoro-benzoate

9. Amy30204

10. Bcp12561

11. Vxb76818

12. Mfcd12923265

13. Zinc47202222

14. Akos016006681

15. Sb31638

16. As-42407

17. Db-061571

18. Cs-0038763

19. Ft-0660924

20. M2868

21. Z2208497489

2.3 Create Date
2010-07-21
3 Chemical and Physical Properties
Molecular Weight 169.15 g/mol
Molecular Formula C8H8FNO2
XLogP31.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass169.05390666 g/mol
Monoisotopic Mass169.05390666 g/mol
Topological Polar Surface Area52.3 Ų
Heavy Atom Count12
Formal Charge0
Complexity174
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1