CAS 3438-16-2

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Also known as: 3438-16-2, 5-chloro-o-anisic acid, 5-chloro-2-methoxy-benzoic acid, Benzoic acid, 5-chloro-2-methoxy-, 5-chloro-2-methoxybenzoicacid, Mfcd00017546

Molecular Formula

C₈H₇ClO₃

Molecular Weight

186.59 g/mol

InChI Key

HULDRQRKKXRXBI-UHFFFAOYSA-N

1 2D Structure

CAS 3438-16-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-chloro-2-methoxybenzoic acid

2.1.2 InChI

InChI=1S/C8H7ClO3/c1-12-7-3-2-5(9)4-6(7)8(10)11/h2-4H,1H3,(H,10,11)

2.1.3 InChI Key

HULDRQRKKXRXBI-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC1=C(C=C(C=C1)Cl)C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 3438-16-2

2. 5-chloro-o-anisic Acid

3. 5-chloro-2-methoxy-benzoic Acid

4. Benzoic Acid, 5-chloro-2-methoxy-

5. 5-chloro-2-methoxybenzoicacid

6. Mfcd00017546

7. 5-chloro-2-methoxy-benzoicacid-13c,d3

8. 2-methoxy-5-chlorobenzoic Acid

9. 5-chloro-2-anisic Acid

10. Einecs 222-343-7

11. 5-chloro-methoxybenzoic Acid

12. Schembl48961

13. Dtxsid80187949

14. 5-chloro-2-(methyloxy)benzoic Acid

15. Ck2307

16. Stl164312

17. Akos000112227

18. 5-chloro-2-methoxybenzoic Acid, 99%

19. Cs-w016879

20. Fs-3182

21. Ac-23552

22. Sy013488

23. Db-011445

24. Am20060318

25. Ns00029650

26. En300-20735

27. W-106739

28. F0211-0007

29. Z104480402

30. Tert-butyl4-(4-iodophenyl)tetrahydro-1(2h)-pyrazinecarboxylate

31. Inchi=1/c8h7clo3/c1-12-7-3-2-5(9)4-6(7)8(10)11/h2-4h,1h3,(h,10,11

2.3 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₈H₇ClO₃
Molecular Weight	186.59 g/mol
XLogP3	2.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	46.5
Heavy Atom Count	12
Formal Charge	0
Complexity	172
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