1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3,5-dichloro-4-methoxybenzoic acid

2.1.2 InChI

InChI=1S/C8H6Cl2O3/c1-13-7-5(9)2-4(8(11)12)3-6(7)10/h2-3H,1H3,(H,11,12)

2.1.3 InChI Key

XSYZTYQXKIXPRC-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC1=C(C=C(C=C1Cl)C(=O)O)Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 37908-97-7

2. Benzoic Acid, 3,5-dichloro-4-methoxy-

3. 3,5-dichloro-4-methoxybenzenecarboxylic Acid

4. Mfcd00210404

5. 3,5-dichloro-4-methoxy-benzoic Acid

6. 3,5-dichloro-4-methoxybenzoicacid

7. Ai3-33365

8. Oprea1_229449

9. Mls001048858

10. Schembl1191343

11. Chembl1905333

12. 3,5-dichloro-4-methoxy-benzoate

13. Dtxsid80191344

14. Js-112c

15. Xsyztyqxkixprc-uhfffaoysa-n

16. Hms2269l24

17. Amy28159

18. Ck2190

19. Akos000113910

20. Ncgc00246241-01

21. Smr000387063

22. Sy081503

23. Bb 0244156

24. Cs-0099375

25. Ft-0639730

26. En300-14303

27. A823932

28. J-511291

29. Z57441607

2.3 Create Date

2005-07-08

3 Chemical and Physical Properties

Molecular Formula	C₈H₆Cl₂O₃
Molecular Weight	221.03 g/mol
XLogP3	2.9
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	13
Formal Charge	0
Complexity	186
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

37908-97-7

37908-97-7

CHEMISTRY

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