3-Cyano-5-nitrobenzeneboronic acid

C₇H₅BN₂O₄CAS 913835-33-3191.94 g/mol

Open in Covalent MOL file

Boronic acid Nitrile Nitro

Properties

Molecular formula: C₇H₅BN₂O₄
Molar mass: 191.94 g/mol
Exact mass: 192.0342 Da
logP: -0.85Crippen estimate
Polar surface area: 107.4 Å²
H-bond donors / acceptors: 2 / 5
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin50% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 2 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, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

913835-33-3

SMILES

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

InChIKey

QUEXUUUNGPZTPN-UHFFFAOYSA-N

InChI

InChI=1S/C7H5BN2O4/c9-4-5-1-6(8(11)12)3-7(2-5)10(13)14/h1-3,11-12H

Weigh it out

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

Names and synonyms

1 names

3-Cyano-5-nitrobenzeneboronic acid 98

Work with 3-Cyano-5-nitrobenzeneboronic 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

3,5-Dinitrobenzonitrile4110-35-468 % similar (3-Amino-5-nitrophenyl)boronic acid hydrochloride389621-79-853 % similar 3-Nitrophenylboronic acid13331-27-653 % similar 3-Nitrobenzonitrile619-24-953 % similar 3-Carboxy-5-nitrophenylboronic acid101084-81-552 % similar 4-Nitrophenylboronic acid24067-17-250 % similar B-(3-Cyano-5-fluorophenyl)boronic acid304858-67-150 % similar 4-Nitrobenzonitrile619-72-750 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook