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Also known as: 55453-89-9, 2-[[4-(carboxymethyl)phenoxy]methyl]benzoic acid, Benzeneacetic acid, 4-[(2-carboxyphenyl)methoxy]-, 2-[(4-carboxymethylphenoxy)methyl]benzoic acid, Mfcd16619181, 4-(2-carboxybenzyloxy)phenylacetic acid
Molecular Formula
C16H14O5
Molecular Weight
286.28  g/mol
InChI Key
BCYWXPITXHFIQM-UHFFFAOYSA-N

CAS 55453-89-9
1 2D Structure

CAS 55453-89-9

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 Weight 286.28 g/mol
Molecular Formula C16H14O5
XLogP31.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass286.08412354 g/mol
Monoisotopic Mass286.08412354 g/mol
Topological Polar Surface Area83.8 Ų
Heavy Atom Count21
Formal Charge0
Complexity360
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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