(3-Ethoxycarbonylphenyl)boronic acid

C₉H₁₁BO₄CAS 4334-87-6193.99 g/mol

Open in Covalent MOL file

Boronic acid Ester

Properties

Molecular formula: C₉H₁₁BO₄
Molar mass: 193.99 g/mol
Exact mass: 194.0750 Da
logP: -0.46Crippen estimate
Polar surface area: 66.8 Å²
H-bond donors / acceptors: 2 / 4
Rotatable bonds: 3

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation97.9% of notifiers

Aggregated from 47 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

4334-87-6

SMILES

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

InChIKey

REHVCPNQQBDOJJ-UHFFFAOYSA-N

InChI

InChI=1S/C9H11BO4/c1-2-14-9(11)7-4-3-5-8(6-7)10(12)13/h3-6,12-13H,2H2,1H3

Weigh it out

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

Names and synonyms

1 names

3-Ethoxycarbonylphenylboronic acid

Work with (3-Ethoxycarbonylphenyl)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

1-Propyl 3-boronobenzoate850568-78-475 % similar 1,3-Diethyl 1,3-benzenedicarboxylate636-53-369 % similar 3-(Benzyloxycarbonyl)phenylboronic Acid (contains varying amounts of Anhydride)380430-52-467 % similar 3-(Methoxycarbonyl)benzeneboronic acid99769-19-467 % similar Ethyl 3-hydroxybenzoate7781-98-863 % similar 1-(1,1-Dimethylethyl) 3-boronobenzoate220210-56-062 % similar 1-(1-Methylethyl) 3-boronobenzoate342002-80-662 % similar Ethyl m-chlorobenzoate1128-76-360 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-(2-Carboxyethyl)benzeneboronic acid166316-48-9 3,4-Dihydro-2H-1,5-benzodioxepin-7-ylboronic acid279261-89-1 2-(Ethoxycarbonyl)phenylboronic Acid (contains varying amounts of Anhydride)380430-53-5 4-Ethoxycarbonylphenylboronic acid4334-88-7

Elsewhere

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