4-Methyl-3-nitrobenzeneboronic acid

C₇H₈BNO₄CAS 80500-27-2180.95 g/mol

Open in Covalent MOL file

Boronic acid Nitro

Properties

Molecular formula: C₇H₈BNO₄
Molar mass: 180.95 g/mol
Exact mass: 181.0546 Da
logP: -0.42Crippen estimate
Polar surface area: 83.6 Å²
H-bond donors / acceptors: 2 / 4
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed14.3% of notifiers
H312 Harmful in contact with skin14.3% of notifiers
H315 Causes skin irritation85.7% of notifiers
H319 Causes serious eye irritation85.7% of notifiers
H332 Harmful if inhaled14.3% of notifiers
H335 May cause respiratory irritation71.4% of notifiers

Aggregated from 7 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

80500-27-2

SMILES

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

InChIKey

OASVXBRTNVFKFS-UHFFFAOYSA-N

InChI

InChI=1S/C7H8BNO4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4,10-11H,1H3

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Names and synonyms

1 names

4-Methyl-3-nitrophenylboronic acid

Work with 4-Methyl-3-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

(4-Chloro-3-nitrophenyl)boronic acid151169-67-463 % similar B-(4-Fluoro-3-nitrophenyl)boronic acid352530-22-463 % similar 4-Bromo-3-nitrophenylboronic acid74386-13-363 % similar 4-Amino-3-nitrophenylboronic acid89466-07-963 % similar 4-Methoxy-3-nitrophenylboronic acid827614-67-563 % similar 4-Methyl-3-nitrophenol2042-14-059 % similar 2,4-Dinitrotoluene121-14-258 % similar 1,4-Dimethyl-2-nitrobenzene89-58-758 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

(2-Methyl-5-nitrophenyl)boronic acid100960-11-0 3-Amino-5-carboxylphenylboronic acid116378-40-6

Elsewhere

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