215527-70-1

1 2D Structure

215527-70-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2,3,4,5,6-pentadeuteriophenyl)boronic acid

2.1.2 InChI

InChI=1S/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H/i1D,2D,3D,4D,5D

2.1.3 InChI Key

HXITXNWTGFUOAU-RALIUCGRSA-N

2.1.4 Canonical SMILES

B(C1=CC=CC=C1)(O)O

2.1.5 Isomeric SMILES

[2H]C1=C(C(=C(C(=C1[2H])[2H])B(O)O)[2H])[2H]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 215527-70-1

2. (2,3,4,5,6-pentadeuteriophenyl)boronic Acid

3. Mfcd02093711

4. Phenyl-d5-boronicacid

5. (phenyl-d5)boronicacid

6. (phenyl-d5)boronic Acid

7. Amy003

8. Schembl1872827

9. (~2~h_5_)phenylboronic Acid

10. Dtxsid20584110

11. Hxitxnwtgfuoau-raliucgrsa-n

12. Zb0610

13. Akos015943422

14. As-57707

15. [(2,3,4,5,6-(2)h?)phenyl]boronic Acid

16. A858067

17. Phenyl-d5-boronic Acid, 98 Atom % D, 98% (cp)

2.3 Create Date

2007-07-12

3 Chemical and Physical Properties

Molecular Formula	C₆H₇BO₂
Molecular Weight	126.96 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	40.5
Heavy Atom Count	9
Formal Charge	0
Complexity	79.1
Isotope Atom Count	5
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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