3-Nitrophenylboronic acid

C₆H₆BNO₄CAS 13331-27-6166.93 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
Melting point: 282–286 °C
logP: -0.73Crippen estimate
Polar surface area: 83.6 Å²
H-bond donors / acceptors: 2 / 4
Rotatable bonds: 2

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 1-Fluoro-3-nitrobenzene402-67-553 % similar Bis(3-nitrophenyl) disulfide537-91-751 % similar 1-Iodo-3-nitrobenzene645-00-151 % similar 3-Nitroaniline99-09-251 % similar 3-Nitrobenzyl alcohol619-25-051 % similar B-(4-Fluoro-3-nitrophenyl)boronic acid352530-22-451 % similar 3-Carboxy-5-nitrophenylboronic acid101084-81-551 % similar

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

Same formula

2-Nitrophenylboronic acid5570-19-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook