4-Methoxycarbonylphenylboronic acid

C₈H₉BO₄CAS 99768-12-4179.97 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
Melting point: 230–233 °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 swallowed25% of notifiers
H312 Harmful in contact with skin12.5% of notifiers
H315 Causes skin irritation93.8% of notifiers
H319 Causes serious eye irritation93.8% of notifiers
H332 Harmful if inhaled12.5% of notifiers
H335 May cause respiratory irritation87.5% of notifiers

Aggregated from 16 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

99768-12-4

SMILES

COC(=O)c1ccc(B(O)O)cc1

InChIKey

PQCXFUXRTRESBD-UHFFFAOYSA-N

InChI

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

13 names · show all

4-(Methoxycarbonyl)phenylboronic acid
Benzoic acid, 4-borono-, 1-methyl ester
Benzoic acid, p-borono-, methyl ester
4-Carbomethoxybenzeneboronic acid
4-Methoxycarbonylbenzeneboronic acid
(4-Carbomethoxyphenyl)boronic acid
p-(Methoxycarbonyl)boronic acid
Methyl p-boronobenzoate
p-(Methoxycarbonyl)phenylboronic acid
Methyl 4-boronobenzoate
Methyl 4-carboxyphenylboronic acid
4-Dihydroxyborylbenzoic acid methyl ester
4-Methoxycarbonylphenylboric acid

Work with 4-Methoxycarbonylphenylboronic 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 acid177735-55-669 % similar Dimethyl terephthalate120-61-667 % similar 4-Ethoxycarbonylphenylboronic acid4334-88-763 % similar 4-(tert-Butoxycarbonyl)phenylboronic acid850568-54-663 % similar 4,4′-Dimethyl [1,1′-biphenyl]-4,4′-dicarboxylate792-74-560 % similar [4-(Propoxycarbonyl)phenyl]boronic acid91062-38-359 % similar Methylparaben99-76-359 % similar (3-Amino-5-(methoxycarbonyl)phenyl)boronic acid380430-56-858 % 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 3-(Methoxycarbonyl)benzeneboronic acid99769-19-4

Elsewhere

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