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CHEMISTRY

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Chemistry

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Also known as: 4441-56-9, Cyclohexylboronicacid, Boronic acid, cyclohexyl-, Cyclohexaneboronic acid, Cyclohexyl boronic acid, Mfcd01311824

Molecular Formula

C₆H₁₃BO₂

Molecular Weight

127.98 g/mol

InChI Key

XDRVAZAFNWDVOE-UHFFFAOYSA-N

CAS 4441-56-9

1 2D Structure

CAS 4441-56-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

cyclohexylboronic acid

2.1.2 InChI

InChI=1S/C6H13BO2/c8-7(9)6-4-2-1-3-5-6/h6,8-9H,1-5H2

2.1.3 InChI Key

XDRVAZAFNWDVOE-UHFFFAOYSA-N

2.1.4 Canonical SMILES

B(C1CCCCC1)(O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 4441-56-9

2. Cyclohexylboronicacid

3. Boronic Acid, Cyclohexyl-

4. Cyclohexaneboronic Acid

5. Cyclohexyl Boronic Acid

6. Mfcd01311824

7. Brn 1921820

8. Boronic Acid, Cyclohexyl- (9ci)

9. Cyclohexylboranediol

10. 4-16-00-01653 (beilstein Handbook Reference)

11. Schembl127115

12. Dtxsid30196162

13. Bcp22758

14. Bbl102850

15. Stl556658

16. Akos001013988

17. Zinc169743232

18. Ab08478

19. Ac-9537

20. Bcp9000567

21. Cs-w007574

22. Gs-6574

23. Sy008103

24. Db-009646

25. Am20070527

26. Ft-0601791

27. J-520170

28. Z56789446

29. F0001-1209

2.3 Create Date

2005-07-19

3 Chemical and Physical Properties

Molecular Formula	C₆H₁₃BO₂
Molecular Weight	127.98 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	128.1008598 g/mol
Monoisotopic Mass	128.1008598 g/mol
Topological Polar Surface Area	40.5 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	79.1
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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