(4-Ethylphenyl)boronic acid

C₈H₁₁BO₂CAS 63139-21-9149.98 g/mol

Open in Covalent MOL file

Boronic acid

Properties

Molecular formula: C₈H₁₁BO₂
Molar mass: 149.98 g/mol
Exact mass: 150.0852 Da
Melting point: 108–111 °C
logP: -0.07Crippen estimate
Polar surface area: 40.5 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed61.1% of notifiers
H315 Causes skin irritation44.4% of notifiers
H319 Causes serious eye irritation94.4% of notifiers
H335 May cause respiratory irritation38.9% of notifiers

Aggregated from 18 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

63139-21-9

SMILES

CCc1ccc(B(O)O)cc1

InChIKey

RZCPLOMUUCFPQA-UHFFFAOYSA-N

InChI

InChI=1S/C8H11BO2/c1-2-7-3-5-8(6-4-7)9(10)11/h3-6,10-11H,2H2,1H3

Characterization data

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

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.80 (d, J = 7.7 Hz, 2H), 7.27 (d, J = 7.7 Hz, 2H), 2.63 (q, J = 7.0 Hz, 2H), 2.00 (br s, 2H), 1.21 (t, J = 7.0 Hz, 3H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 147.1, 134.6, 127.2, 125.6, 28.9, 16.1.

[M + H]+

[M + H]+ Calcd for C8H12BO2 151.0925

[M + Na]+

[M + Na]+ Calcd for C8H11BNaO2 173.0744

[M − H]−

[M − H]− Calcd for C8H10BO2 149.0779

Elemental analysis

Anal. Calcd for C8H11BO2: C, 64.07; H, 7.39.