(3-Vinylphenyl)boronic acid

C₈H₉BO₂CAS 15016-43-0147.97 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: 145–160 °C
logP: 0.01Crippen estimate
Polar surface area: 40.5 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 2

Hazards

Danger

H301 Toxic if swallowed88.6% of notifiers
H315 Causes skin irritation11.4% of notifiers
H319 Causes serious eye irritation11.4% of notifiers

Aggregated from 44 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P270, P280, P301+P316, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, P405, P501

Identifiers

CAS number

15016-43-0

SMILES

C=Cc1cccc(B(O)O)c1

InChIKey

SYBQEKBVWDPVJM-UHFFFAOYSA-N

InChI

InChI=1S/C8H9BO2/c1-2-7-4-3-5-8(6-7)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 7.92 (t, J = 1.6 Hz, 1H), 7.76 (dt, J = 7.7, 1.6 Hz, 1H), 7.52 (dt, J = 7.7, 1.6 Hz, 1H), 7.38 (t, J = 7.7 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 136.9, 135.8, 134.0, 132.4, 129.1, 128.4, 127.8, 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.