(2-Methyl-5-nitrophenyl)boronic acid

C₇H₈BNO₄CAS 100960-11-0180.95 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

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

Aggregated from the 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

100960-11-0

SMILES

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

InChIKey

HRJFQIRIDFXMNX-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

1 names

2-Methyl-5-nitrobenzeneboronic acid

Work with (2-Methyl-5-nitrophenyl)boronic 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

(2-Fluoro-5-nitrophenyl)boronic acid819849-20-263 % similar 2-Chloro-5-nitrophenylboronic acid867333-29-763 % similar 4-Nitro-o-xylene99-51-462 % similar 2-Methyl-5-nitrophenol5428-54-659 % similar 2,4-Dinitrotoluene121-14-258 % similar 2-Iodo-1-methyl-4-nitrobenzene7745-92-857 % similar 2-Methyl-4-nitrophenol99-53-657 % similar 2-Chloro-4-nitrotoluene121-86-855 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-Amino-5-carboxylphenylboronic acid116378-40-6 4-Methyl-3-nitrobenzeneboronic acid80500-27-2

Elsewhere

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