4-Carboxy-2-nitrophenylboronic acid

C₇H₆BNO₆CAS 85107-54-6210.94 g/mol

Open in Covalent MOL file

Boronic acid Carboxylic acid Nitro

Properties

Molecular formula: C₇H₆BNO₆
Molar mass: 210.94 g/mol
Exact mass: 211.0288 Da
logP: -1.03Crippen estimate
Polar surface area: 120.9 Å²
H-bond donors / acceptors: 3 / 5
Rotatable bonds: 3

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation66.7% of notifiers

Aggregated from 3 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

85107-54-6

SMILES

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

InChIKey

APBXPKJLXBBPQJ-UHFFFAOYSA-N

InChI

InChI=1S/C7H6BNO6/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3,12-13H,(H,10,11)

Weigh it out

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

Names and synonyms

1 names

4-Carboxy-2-nitrobenzeneboronic acid

Work with 4-Carboxy-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

3,4-Dinitrobenzoic acid528-45-068 % similar Nitroterephthalic acid610-29-765 % similar 1-Methyl 4-borono-3-nitrobenzoate85107-55-764 % similar 4-Hydroxy-3-nitrobenzoic acid616-82-063 % similar 4-Bromo-3-nitrobenzoic acid6319-40-063 % similar 4-Chloro-3-nitrobenzoic acid96-99-163 % similar 3-Bromo-4-nitrobenzoic acid101420-81-962 % similar 4-Amino-3-nitrobenzoic acid1588-83-662 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-Carboxy-5-nitrophenylboronic acid101084-81-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook