CAS 618-83-7

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Also known as: 618-83-7, 5-oxyisophthalic acid, 5-hydroxybenzene-1,3-dicarboxylic acid, Isophthalic acid, 5-hydroxy-, 1,3-benzenedicarboxylic acid, 5-hydroxy-, 5-hydoxyisophthalic acid

Molecular Formula

C₈H₆O₅

Molecular Weight

182.13 g/mol

InChI Key

QNVNLUSHGRBCLO-UHFFFAOYSA-N

FDA UNII

95UD7B188K

5-Hydroxyisophthalic acid is a natural product found in Vitex negundo with data available.

1 2D Structure

CAS 618-83-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-hydroxybenzene-1,3-dicarboxylic acid

2.1.2 InChI

InChI=1S/C8H6O5/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3,9H,(H,10,11)(H,12,13)

2.1.3 InChI Key

QNVNLUSHGRBCLO-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=C(C=C(C=C1C(=O)O)O)C(=O)O

2.2 Other Identifiers

2.2.1 UNII

95UD7B188K

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 618-83-7

2. 5-oxyisophthalic Acid

3. 5-hydroxybenzene-1,3-dicarboxylic Acid

4. Isophthalic Acid, 5-hydroxy-

5. 1,3-benzenedicarboxylic Acid, 5-hydroxy-

6. 5-hydoxyisophthalic Acid

7. 5-hydroxy-1,3-benzenedicarboxylic Acid

8. Mfcd00002515

9. 95ud7b188k

10. Nsc-302088

11. 5-hydroxy-isophthalic Acid

12. 5-hydroxyisophthalicacid

13. 5-hydroxyisosphthalic Acid

14. Einecs 210-565-7

15. 5-hipa

16. Nsc 302088

17. Brn 2693561

18. 3,5-dicarboxyphenol

19. Ec 210-565-7

20. 4-10-00-02098 (beilstein Handbook Reference)

21. Schembl139644

22. Unii-95ud7b188k

23. Dtxsid1060687

24. 5-hydroxyisophthalic Acid, 97%

25. Qnvnlushgrbclo-uhfffaoysa-

26. Chebi:229984

27. Str02376

28. Nsc302088

29. Akos000120371

30. Cs-w017132

31. Ac-11758

32. Sy006430

33. Am20060693

34. H0794

35. Ns00042244

36. En300-20270

37. W-105086

38. Z104477544

39. Inchi=1/c8h6o5/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3,9h,(h,10,11)(h,12,13)

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₈H₆O₅
Molecular Weight	182.13 g/mol
XLogP3	0.7
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	94.8
Heavy Atom Count	13
Formal Charge	0
Complexity	203
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