CAS 5447-86-9

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CHEMISTRY

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Chemistry

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Also known as: 5447-86-9, 10,10-dimethylanthrone, 10,10-dimethylanthracen-9-one, 10,10-dimethylanthracen-9(10h)-one, 9(10h)-anthracenone, 10,10-dimethyl-, Mls002638559

Molecular Formula

C₁₆H₁₄O

Molecular Weight

222.28 g/mol

InChI Key

GWFCYDIAPRIMLA-UHFFFAOYSA-N

FDA UNII

E3A9WP7V4R

1 2D Structure

CAS 5447-86-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

10,10-dimethylanthracen-9-one

2.1.2 InChI

InChI=1S/C16H14O/c1-16(2)13-9-5-3-7-11(13)15(17)12-8-4-6-10-14(12)16/h3-10H,1-2H3

2.1.3 InChI Key

GWFCYDIAPRIMLA-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1(C2=CC=CC=C2C(=O)C3=CC=CC=C31)C

2.2 Other Identifiers

2.2.1 UNII

E3A9WP7V4R

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 10,10-dimethylanthrone

2.3.2 Depositor-Supplied Synonyms

1. 5447-86-9

2. 10,10-dimethylanthrone

3. 10,10-dimethylanthracen-9-one

4. 10,10-dimethylanthracen-9(10h)-one

5. 9(10h)-anthracenone, 10,10-dimethyl-

6. Mls002638559

7. 10,10-dimethyl-10h-anthracen-9-one

8. E3a9wp7v4r

9. Nsc-17539

10. Smr001548032

11. 10,10-dimethyl-9(10h)-anthracenone

12. Nsc17539

13. Einecs 226-666-4

14. Unii-e3a9wp7v4r

15. Cid_79529

16. 10,10-dimethyl-9-anthrone

17. Schembl1855552

18. 10,10-dimethylanthrone-[d6]

19. Chembl1871596

20. 10,10-dimethyl-9-anthracenone

21. Bdbm93912

22. Dtxsid90202874

23. Hms3095e12

24. Amy32506

25. Bcp20577

26. Zinc1038974

27. Mfcd00204395

28. Nsc 17539

29. Stk398384

30. Akos005454004

31. Ac-2139

32. 10,10-dimethyl Anthracen-9(10h)-one

33. 112gi001

34. As-15903

35. 4-cyanophenyl-4-trans-ethylcyclohexylbenzoate

36. Cs-0022215

37. D5841

38. Ft-0651629

39. 447d869

40. J-504139

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₁₄O
Molecular Weight	222.28 g/mol
XLogP3	4.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Exact Mass	222.104465066 g/mol
Monoisotopic Mass	222.104465066 g/mol
Topological Polar Surface Area	17.1 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	290
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