B-(2-Ethenylphenyl)boronic acid

C₈H₉BO₂CAS 15016-42-9147.97 g/mol

Open in Covalent MOL file

Alkene Boronic acid

Properties

Molecular formula: C₈H₉BO₂
Molar mass: 147.97 g/mol
Exact mass: 148.0696 Da
Melting point: 108–109 °C
logP: 0.01Crippen estimate
Polar surface area: 40.5 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 2

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation85.7% of notifiers

Aggregated from 7 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

15016-42-9

SMILES

C=Cc1ccccc1B(O)O

InChIKey

QHFAXRHEKNHTDH-UHFFFAOYSA-N

InChI

InChI=1S/C8H9BO2/c1-2-7-5-3-4-6-8(7)9(10)11/h2-6,10-11H,1H2

Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.83 (dd, J = 7.7, 1.6 Hz, 1H), 7.47 (m, J = 7.7, 1.6 Hz, 1H), 7.43 (m, J = 7.7, 1.6 Hz, 1H), 7.31 (td, J = 7.7, 1.6 Hz, 1H), 6.63 (dd, J = 16.8, 10.8 Hz, 1H), 5.61 (dd, J = 16.8, 1.4 Hz, 1H), 5.18 (dd, J = 10.8, 1.4 Hz, 1H), 2.00 (br s, 2H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 143.8, 135.8, 134.7, 131.4, 127.1, 126.1, 125.5, 112.3.

[M + H]+

[M + H]+ Calcd for C8H10BO2 149.0768

[M + Na]+

[M + Na]+ Calcd for C8H9BNaO2 171.0588

[M − H]−

[M − H]− Calcd for C8H8BO2 147.0623

Elemental analysis

Anal. Calcd for C8H9BO2: C, 64.94; H, 6.13.