CAS 22042-71-3

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Also known as: 22042-71-3, 2-(4-formylphenoxy)acetic acid, (4-formylphenoxy)acetic acid, Acetic acid, (4-formylphenoxy)-, P-formylphenoxyacetic acid, (p-formylphenoxy)acetic acid

Molecular Formula

C₉H₈O₄

Molecular Weight

180.16 g/mol

InChI Key

OYNIIKHNXNPSAG-UHFFFAOYSA-N

1 2D Structure

CAS 22042-71-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(4-formylphenoxy)acetic acid

2.1.2 InChI

InChI=1S/C9H8O4/c10-5-7-1-3-8(4-2-7)13-6-9(11)12/h1-5H,6H2,(H,11,12)

2.1.3 InChI Key

OYNIIKHNXNPSAG-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=CC=C1C=O)OCC(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 22042-71-3

2. 2-(4-formylphenoxy)acetic Acid

3. (4-formylphenoxy)acetic Acid

4. Acetic Acid, (4-formylphenoxy)-

5. P-formylphenoxyacetic Acid

6. (p-formylphenoxy)acetic Acid

7. 4-(carboxymethyloxy)benzaldehyde

8. Acetic Acid, 2-(4-formylphenoxy)-

9. 4-formyl Phenoxy Acetic Acid

10. 4-formylphenoxyactic Acid

11. 4-formylphenoxy Acetic Acid

12. 4-carboxymethoxy-benzaldehyde

13. Schembl349060

14. (4-formyl Phenoxy)acetic Acid

15. 2-(4-formylphenoxy)aceticacid

16. 4-(carboxymethoxy)benzaldehyde

17. 4-formylphenoxyaceticacid

18. (4-formyl-phenoxy)-acetic Acid

19. Dtxsid9066754

20. Acetic Acid, (p-formylphenoxy)-

21. Zinc563143

22. Albb-004728

23. Einecs 244-749-3

24. Bbl023166

25. Mfcd00016613

26. Stk187120

27. Acetic Acid, 2-(4-formylphenyloxy)-

28. Akos000113209

29. Upcmld0enat5799832:001

30. As-19908

31. 4-formylphenoxyacetic Acid, >=97.0% (t)

32. Cs-0137169

33. F0319

34. Ft-0616775

35. A878784

36. Ag-205/04819042

37. J-014440

2.3 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₉H₈O₄
Molecular Weight	180.16 g/mol
XLogP3	0.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	180.04225873 g/mol
Monoisotopic Mass	180.04225873 g/mol
Topological Polar Surface Area	63.6 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	182
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

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