CAS 42122-75-8

1 2D Structure

CAS 42122-75-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 5-amino-2-chlorobenzoate

2.1.2 InChI

InChI=1S/C8H8ClNO2/c1-12-8(11)6-4-5(10)2-3-7(6)9/h2-4H,10H2,1H3

2.1.3 InChI Key

LBNPBOFVHYOPIB-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC(=O)C1=C(C=CC(=C1)N)Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 42122-75-8

2. Methyl-5-amino-2-chlorobenzoate

3. Methyl 2-chloro-5-aminobenzoate

4. 5-amino-2-chlorobenzoic Acid Methyl Ester

5. Mfcd07800315

6. 5-amino-2-chloro-benzoic Acid Methyl Ester

7. Benzoic Acid, 5-amino-2-chloro-, Methyl Ester

8. Methyl5-amino-2-chlorobenzoate

9. Schembl57389

10. Dtxsid40409457

11. Methyl 5-amino-2-chloro-benzoate

12. Bcp24532

13. Methyl 2-chloro-5-(amino)benzoate

14. Zinc4344261

15. Stk711017

16. Akos000113005

17. Ac-29816

18. As-18359

19. Sy013757

20. 2-chloro-5-aminobenzoic Acid Methyl Ester

21. Db-070259

22. 5-am Ino-2-chloro-benzoic Acid Methyl Ester

23. Cs-0042707

24. Ft-0687117

25. M2812

26. Methyl 5-amino-2-chlorobenzoate, Aldrichcpr

27. En300-29596

28. Z1100225116

2.3 Create Date

2005-10-04

3 Chemical and Physical Properties

Molecular Formula	C₈H₈ClNO₂
Molecular Weight	185.61 g/mol
XLogP3	2.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	185.0243562 g/mol
Monoisotopic Mass	185.0243562 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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