2-(Ethoxycarbonyl)phenylboronic Acid (contains varying amounts of Anhydride)

C₉H₁₁BO₄CAS 380430-53-5193.99 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

H302 Harmful if swallowed12.5% of notifiers
H312 Harmful in contact with skin12.5% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled12.5% 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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

380430-53-5

SMILES

CCOC(=O)c1ccccc1B(O)O

InChIKey

QZKVVOXAEBCLPZ-UHFFFAOYSA-N

InChI

InChI=1S/C9H11BO4/c1-2-14-9(11)7-5-3-4-6-8(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

3 names

1-Ethyl 2-boronobenzoate
Benzoic acid, 2-borono-, 1-ethyl ester
2-Ethoxycarbonylphenylboronic acid

Work with 2-(Ethoxycarbonyl)phenylboronic Acid (contains varying amounts of Anhydride)

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

Diethyl phthalate84-66-267 % similar 1-Methyl 2-boronobenzoate374538-03-165 % similar 2-Ethoxycarbonylphenylboronic acid pinacol ester269409-99-662 % similar Ethyl salicylate118-61-661 % similar Ethyl 2-bromobenzoate6091-64-158 % similar Ethyl 2-methylbenzoate87-24-158 % similar Ethyl 2-iodobenzoate1829-28-356 % similar Ethyl o-fluorobenzoate443-26-556 % 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 (3-Ethoxycarbonylphenyl)boronic acid4334-87-6 4-Ethoxycarbonylphenylboronic acid4334-88-7

Elsewhere

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