chempirical

2-Nitrophenylboronic acid

C6H6BNO4CAS 5570-19-4166.93 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
140–142 °C
logP
-0.73Crippen estimate
Polar surface area
83.6 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
2

Identifiers

CAS number
5570-19-4
SMILES
O=[N+]([O-])c1ccccc1B(O)O
InChIKey
SFUIGUOONHIVLG-UHFFFAOYSA-N
InChI
InChI=1S/C6H6BNO4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4,9-10H

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Names and synonyms

6 names
  • Boronic acid, B-(2-nitrophenyl)-
  • Benzeneboronic acid, o-nitro-
  • Boronic acid, (2-nitrophenyl)-
  • B-(2-Nitrophenyl)boronic acid
  • o-Nitrophenylboronic acid
  • 2-Nitrobenzeneboronic acid

Work with 2-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

1,2-Dinitrobenzene528-29-059 % similar Nitrophenol88-75-558 % similar 2,6-Dinitrophenol573-56-850 % similar 1-Bromo-2-nitrobenzene577-19-550 % similar 1,8-Dinitronaphthalene602-38-050 % similar 2-Nitrobenzyl alcohol612-25-950 % similar Bis(2-nitrophenyl) disulfide1155-00-648 % similar 1-Fluoro-2-nitrobenzene1493-27-248 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

3-Nitrophenylboronic acid13331-27-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook