CAS 55453-89-9

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[[4-(carboxymethyl)phenoxy]methyl]benzoic acid

2.1.2 InChI

InChI=1S/C16H14O5/c17-15(18)9-11-5-7-13(8-6-11)21-10-12-3-1-2-4-14(12)16(19)20/h1-8H,9-10H2,(H,17,18)(H,19,20)

2.1.3 InChI Key

BCYWXPITXHFIQM-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC=C(C(=C1)COC2=CC=C(C=C2)CC(=O)O)C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 55453-89-9

2. 2-[[4-(carboxymethyl)phenoxy]methyl]benzoic Acid

3. Benzeneacetic Acid, 4-[(2-carboxyphenyl)methoxy]-

4. 2-[(4-carboxymethylphenoxy)methyl]benzoic Acid

5. Mfcd16619181

6. 4-(2-carboxybenzyloxy)phenylacetic Acid

7. 2-((4-carboxymethylphenoxy)methyl)benzoic Acid

8. 2-((4-(carboxymethyl)phenoxy)methyl)benzoicacid

9. Schembl2552269

10. Dtxsid60485096

11. Zinc39202950

12. Akos015999231

13. Carboxymethyl)phenoxy)methyl)benzoic Acid

14. Ac-26439

15. As-10580

16. Da-28888

17. Sy034399

18. Cs-0186373

19. Ft-0754035

20. 453c899

2.3 Create Date

2007-02-07

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₁₄O₅
Molecular Weight	286.28 g/mol
XLogP3	1.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Exact Mass	286.08412354 g/mol
Monoisotopic Mass	286.08412354 g/mol
Topological Polar Surface Area	83.8 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	360
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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