CAS 37908-96-6

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CHEMISTRY

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6 Related Intermediates

Chemistry

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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

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 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