2-Methoxy-5-formylphenylboronic acid

C₈H₉BO₄CAS 127972-02-5179.97 g/mol

Open in Covalent MOL file

Aldehyde Boronic acid Ether

Properties

Molecular formula: C₈H₉BO₄
Molar mass: 179.97 g/mol
Exact mass: 180.0594 Da
logP: -0.81Crippen estimate
Polar surface area: 66.8 Å²
H-bond donors / acceptors: 2 / 4
Rotatable bonds: 3

Hazards

Danger

H314 Causes severe skin burns and eye damage88.6% of notifiers
H315 Causes skin irritation11.4% of notifiers
H319 Causes serious eye irritation11.4% of notifiers

Aggregated from 44 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P264, P264+P265, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P321, P332+P317, P337+P317, P362+P364, P363, P405, P501

Identifiers

CAS number

127972-02-5

SMILES

B(C1=C(C=CC(=C1)C=O)OC)(O)O

InChIKey

NKKNXLPHCRLBDY-UHFFFAOYSA-N

InChI

InChI=1S/C8H9BO4/c1-13-8-3-2-6(5-10)4-7(8)9(11)12/h2-5,11-12H,1H3

Weigh it out

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

Names and synonyms

1 names

5-Formyl-2-methoxyphenylboronic acid

Work with 2-Methoxy-5-formylphenylboronic 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

Veratraldehyde120-14-962 % similar Isovanillin621-59-059 % similar 2,5-Dimethoxyphenylboronic acid107099-99-058 % similar 2-Methoxy-5-methylphenylboronic acid127972-00-357 % similar 4-Methoxy-3-methylbenzaldehyde32723-67-457 % similar Vanillin121-33-555 % similar 5-Fluoro-2-methoxyphenylboronic acid179897-94-055 % similar 3-Iodo-4-methoxybenzaldehyde2314-37-655 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

(3-Formyl-4-methoxyphenyl)boronic acid121124-97-8 4-Methoxy-2-formylphenylboronic acid139962-95-1 (2,3-Dihydro-1,4-benzodioxin-6-yl)boronic acid164014-95-3 4-Acetoxybenzeneboronic acid177490-82-3 1-Methyl 2-boronobenzoate374538-03-1 5-Methoxy-2-formylphenylboronic acid40138-18-9 4-Methoxycarbonylphenylboronic acid99768-12-4 3-(Methoxycarbonyl)benzeneboronic acid99769-19-4

Elsewhere

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