3-(Methoxycarbonyl)benzeneboronic acid

C₈H₉BO₄CAS 99769-19-4179.97 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
logP: -0.85Crippen estimate
Polar surface area: 66.8 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 irritation87.5% of notifiers

Aggregated from 8 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

99769-19-4

SMILES

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

InChIKey

ALTLCJHSJMGSLT-UHFFFAOYSA-N

InChI

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

1 names

3-Methoxycarbonylphenylboronic acid

Work with 3-(Methoxycarbonyl)benzeneboronic 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

3,5-Bis(methoxycarbonyl)phenylboronic acid177735-55-671 % similar 1-(1,1-Dimethylethyl) 3-boronobenzoate220210-56-067 % similar 1-(1-Methylethyl) 3-boronobenzoate342002-80-667 % similar (3-Ethoxycarbonylphenyl)boronic acid4334-87-667 % similar Dimethyl isophthalate1459-93-466 % similar 1-Propyl 3-boronobenzoate850568-78-463 % similar 3-Methoxycarbonylphenylboronic acid pinacol ester480425-35-261 % similar (3-Amino-5-(methoxycarbonyl)phenyl)boronic acid380430-56-860 % 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 1-Methyl 2-boronobenzoate374538-03-1 5-Methoxy-2-formylphenylboronic acid40138-18-9 4-Methoxycarbonylphenylboronic acid99768-12-4

Elsewhere

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