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Also known as: 37908-96-6, 3-chloro-p-anisic acid, Benzoic acid, 3-chloro-4-methoxy-, Xe349dxl4q, Mfcd00016512, Benzoic acid, 3-?chloro-?4-?methoxy-
Molecular Formula
C8H7ClO3
Molecular Weight
186.59  g/mol
InChI Key
IBCQUQXCTOPJOD-UHFFFAOYSA-N
FDA UNII
XE349DXL4Q

CAS 37908-96-6
1 2D Structure

CAS 37908-96-6

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
3-chloro-4-methoxybenzoic acid
2.1.2 InChI
InChI=1S/C8H7ClO3/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4H,1H3,(H,10,11)
2.1.3 InChI Key
IBCQUQXCTOPJOD-UHFFFAOYSA-N
2.1.4 Canonical SMILES
COC1=C(C=C(C=C1)C(=O)O)Cl
2.2 Other Identifiers
2.2.1 UNII
XE349DXL4Q
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 37908-96-6

2. 3-chloro-p-anisic Acid

3. Benzoic Acid, 3-chloro-4-methoxy-

4. Xe349dxl4q

5. Mfcd00016512

6. Benzoic Acid, 3-?chloro-?4-?methoxy-

7. 3-chloro-4-methoxybenzolic Acid

8. 3-chloro-4-methoxybenzoicacid

9. Einecs 253-708-9

10. Unii-xe349dxl4q

11. Schembl308170

12. 3-chloro-4-methoxy Benzoic Acid

13. Dtxsid20191343

14. Akos000288890

15. 3-chloro-4-methoxybenzoic Acid, 97%

16. Cs-w016880

17. Fs-1527

18. Am806833

19. Sy018640

20. C2550

21. Ft-0615413

22. En300-18284

23. I11253

24. A823931

25. Ae-848/06129035

26. J-512241

27. Z57790676

2.4 Create Date
2005-07-19
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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