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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

CAS	3438-16-2
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 Weight 186.59 g/mol
Molecular Formula C8H7ClO3
XLogP32.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area46.5
Heavy Atom Count12
Formal Charge0
Complexity172
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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