1-Methyl 2-boronobenzoate

C₈H₉BO₄CAS 374538-03-1179.97 g/mol

Open in Covalent MOL file

Boronic acid Ester

Properties

Molecular formula: C₈H₉BO₄
Molar mass: 179.97 g/mol
Exact mass: 180.0594 Da
Melting point: 102–104 °C
logP: -0.85Crippen estimate
Polar surface area: 66.8 Å²
H-bond donors / acceptors: 2 / 4
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed11.1% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation88.9% of notifiers

Aggregated from 9 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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

374538-03-1

SMILES

COC(=O)c1ccccc1B(O)O

InChIKey

ODAXNYMENLFYMY-UHFFFAOYSA-N

InChI

InChI=1S/C8H9BO4/c1-13-8(10)6-4-2-3-5-7(6)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

3 names

Benzoic acid, 2-borono-, 1-methyl ester
2-Methoxycarbonylphenylboronic acid
2-(Methoxycarbonyl)benzeneboronic acid

Work with 1-Methyl 2-boronobenzoate

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-(Ethoxycarbonyl)phenylboronic Acid (contains varying amounts of Anhydride)380430-53-565 % similar Dimethyl phthalate131-11-363 % similar 1-Methyl 2-borono-4-fluorobenzoate850568-05-762 % similar Methyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate653589-95-859 % similar Methyl salicylate119-36-857 % similar 2-Acetylphenylboronic acid308103-40-457 % similar Monomethyl phthalate4376-18-556 % similar 2-Carboxyphenylboronic acid149105-19-154 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

(3-Formyl-4-methoxyphenyl)boronic acid121124-97-8 2-Methoxy-5-formylphenylboronic acid127972-02-5 4-Methoxy-2-formylphenylboronic acid139962-95-1 (2,3-Dihydro-1,4-benzodioxin-6-yl)boronic acid164014-95-3 4-Acetoxybenzeneboronic acid177490-82-3 5-Methoxy-2-formylphenylboronic acid40138-18-9 4-Methoxycarbonylphenylboronic acid99768-12-4 3-(Methoxycarbonyl)benzeneboronic acid99769-19-4

Elsewhere

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