CAS 4242-18-6

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Also known as: 4242-18-6, 5,6,7,8-tetrahydro-1-naphthalenecarboxylic acid, Nsc44874, 5,6,7,8-tetrahydro-naphthalene-1-carboxylic acid, 1-naphthoic acid, 5,6,7,8-tetrahydro-, Mfcd01464030

Molecular Formula

C₁₁H₁₂O₂

Molecular Weight

176.21 g/mol

InChI Key

GCFQXKYHWFWGSB-UHFFFAOYSA-N

1 2D Structure

CAS 4242-18-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5,6,7,8-tetrahydronaphthalene-1-carboxylic acid

2.1.2 InChI

InChI=1S/C11H12O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h3,5,7H,1-2,4,6H2,(H,12,13)

2.1.3 InChI Key

GCFQXKYHWFWGSB-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CCC2=C(C1)C=CC=C2C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 4242-18-6

2. 5,6,7,8-tetrahydro-1-naphthalenecarboxylic Acid

3. Nsc44874

4. 5,6,7,8-tetrahydro-naphthalene-1-carboxylic Acid

5. 1-naphthoic Acid, 5,6,7,8-tetrahydro-

6. Mfcd01464030

7. 5,6,7,8-tetrahydro-1-naphtoic Acid

8. 5,6,7,8-tetrahydro-1-naphthoic Acid

9. Oprea1_084710

10. Schembl783869

11. 1-naphthalenecarboxylic Acid, 5,6,7,8-tetrahydro-

12. Dtxsid90286336

13. Act03073

14. Amy40620

15. Bcp08830

16. Cs-d0710

17. Zinc3848335

18. Ac-776

19. Nsc 44874

20. Nsc-44874

21. 1-naphthoic Acid,6,7,8-tetrahydro-

22. 5,6,7,8-terahydro-1-naphtoic Acid

23. Akos004907989

24. 1,2,3,4-tetrahydro-5-naphthoic Acid

25. Ab09150

26. Fs-2578

27. Nsc-44874 Pound>>nsc 44874

28. Sy025659

29. Db-008999

30. Ft-0635187

31. T2672

32. 5,6,7,8-tetrahydronaphthalene Carboxylic Acid

33. 1-naphthalenecarboxylic Acid,6,7,8-tetrahydro-

34. 242t186

35. 5,6,7,8-tetrahydro-1-naphthalene Carboxylic Acid

36. A825895

37. Ae-562/12222884

38. Ethyl5-methylimidazo[1,2-a]pyridine-2-carboxylate

39. 5,6,7,8-tetrahydro-1-naphthalenecarboxylic Acid #

40. J-516498

41. Z1741972978

42. 5,6,7,8-tetrahydronaphthalene-1-carboxylic Acid, Aldrichcpr

43. [2,2-dimethyl-4-(6-methylsulfanylpurin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol

2.3 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₁₂O₂
Molecular Weight	176.21 g/mol
XLogP3	2.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	176.083729621 g/mol
Monoisotopic Mass	176.083729621 g/mol
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	200
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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