3-Nitrophenylboronic acid

C6H6BNO4CAS 13331-27-6166.93 g/mol

Open in Covalent MOL file
ON+O−BHOOH
Boronic acidNitro

Properties

Molecular formula
C6H6BNO4
Molar mass
166.93 g/mol
Exact mass
167.0390 Da
Melting point
282–286 °C
logP
-0.73Crippen estimate
Polar surface area
83.6 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 47 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
13331-27-6
SMILES
O=[N+]([O-])c1cccc(B(O)O)c1
InChIKey
ZNRGSYUVFVNSAW-UHFFFAOYSA-N
InChI
InChI=1S/C6H6BNO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4,9-10H

Weigh it out

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

Names and synonyms

9 names
  • Boronic acid, B-(3-nitrophenyl)-
  • Benzeneboronic acid, m-nitro-
  • Boronic acid, (3-nitrophenyl)-
  • B-(3-Nitrophenyl)boronic acid
  • m-Nitrobenzeneboronic acid
  • 3-Nitrobenzeneboronic acid
  • m-Nitrophenylboronic acid
  • NSC 401539
  • NSC 59739

Work with 3-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

1,3-Dinitrobenzene99-65-062 % similar 3-Nitrophenol554-84-756 % similar (4-Chloro-3-nitrophenyl)boronic acid151169-67-455 % similar 2-Chloro-5-nitrophenylboronic acid867333-29-755 % similar 3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)nitrobenzene68716-48-355 % similar 3-Nitrochlorobenzene121-73-353 % similar 1-Fluoro-3-nitrobenzene402-67-553 % similar (3-Amino-5-nitrophenyl)boronic acid hydrochloride389621-79-853 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Nitrophenylboronic acid24067-17-2 (2-Nitrophenyl)boronic acid5570-19-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook