CAS 1195768-18-3

1 2D Structure

CAS 1195768-18-3

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 Formula	C₈H₈FNO₂
Molecular Weight	169.15 g/mol
XLogP3	1.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	169.05390666 g/mol
Monoisotopic Mass	169.05390666 g/mol
Topological Polar Surface Area	52.3 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	174
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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