CAS 2840-04-2

1 2D Structure

CAS 2840-04-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-amino-2-methylbenzoic acid

2.1.2 InChI

InChI=1S/C8H9NO2/c1-5-2-3-6(9)4-7(5)8(10)11/h2-4H,9H2,1H3,(H,10,11)

2.1.3 InChI Key

FSXVZWAWYKMFMX-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=C(C=C(C=C1)N)C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 2840-04-2

2. 5-amino-2-methyl-benzoic Acid

3. Benzoic Acid, 5-amino-2-methyl-

4. 5-amino-o-toluic Acid

5. 2-methyl-5-aminobenzoic Acid

6. 5-amino-2-methyl Benzoic Acid

7. 5-amino-2-methylbenzoicacid

8. Mfcd06208351

9. 3-amino-6-methylbenzoic Acid

10. 2-methyl-5-amino Benzoic Acid

11. Schembl2323573

12. 5-azanyl-2-methyl-benzoic Acid

13. Dtxsid10438815

14. Act11920

15. Bcp24537

16. Zinc8737771

17. Ac-056

18. 5-amino-2-methylbenzoic Acid, 97%

19. Akos009334299

20. Cs-w003272

21. Ds-0415

22. Sb36370

23. Sy031003

24. Ts-01990

25. Am20060596

26. Ft-0647657

27. 840a042

28. A819436

29. J-017058

30. J-516701

31. Z1696844459

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₈H₉NO₂
Molecular Weight	151.16 g/mol
XLogP3	1.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	151.063328530 g/mol
Monoisotopic Mass	151.063328530 g/mol
Topological Polar Surface Area	63.3 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	158
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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CAS 2840-04-2

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