4-Nitrophenylboronic acid

C₆H₆BNO₄CAS 24067-17-2166.93 g/mol

Open in Covalent MOL file

Boronic acid Nitro

Properties

Molecular formula: C₆H₆BNO₄
Molar mass: 166.93 g/mol
Exact mass: 167.0390 Da
logP: -0.73Crippen estimate
Polar surface area: 83.6 Å²
H-bond donors / acceptors: 2 / 4
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed87.5% of notifiers
H315 Causes skin irritation18.8% of notifiers
H319 Causes serious eye irritation18.8% of notifiers
H335 May cause respiratory irritation16.7% of notifiers

Aggregated from 48 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

24067-17-2

SMILES

B(C1=CC=C(C=C1)[N+](=O)[O-])(O)O

InChIKey

NSFJAFZHYOAMHL-UHFFFAOYSA-N

InChI

InChI=1S/C6H6BNO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4,9-10H

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with 4-Nitrophenylboronic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1,4-Dinitrobenzene100-25-463 % similar 4,4'-Dinitro-1,1'-biphenyl1528-74-156 % similar 4-Nitrophenol100-02-755 % similar (2-Methyl-5-nitrophenyl)boronic acid100960-11-053 % similar (4-Chloro-3-nitrophenyl)boronic acid151169-67-453 % similar B-(4-Fluoro-3-nitrophenyl)boronic acid352530-22-453 % similar 4-Bromo-3-nitrophenylboronic acid74386-13-353 % similar 4-Methyl-3-nitrobenzeneboronic acid80500-27-253 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-Nitrophenylboronic acid13331-27-6 (2-Nitrophenyl)boronic acid5570-19-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook