4-(Methoxycarbonyl)-2-methylphenylboronic acid pinacol ester

C₁₅H₂₁BO₄CAS 473596-87-1276.14 g/mol

Open in Covalent MOL file

Boronic ester Ester

Properties

Molecular formula: C₁₅H₂₁BO₄
Molar mass: 276.14 g/mol
Exact mass: 276.1533 Da
logP: 2.08Crippen estimate
Polar surface area: 44.8 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 2 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

473596-87-1

SMILES

B1(OC(C(O1)(C)C)(C)C)C2=C(C=C(C=C2)C(=O)OC)C

InChIKey

RDBWYSWPXDSHOE-UHFFFAOYSA-N

InChI

InChI=1S/C15H21BO4/c1-10-9-11(13(17)18-6)7-8-12(10)16-19-14(2,3)15(4,5)20-16/h7-9H,1-6H3

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Names and synonyms

1 names

2-Methyl-4-methoxycarbonylphenylboronic acid, pinacol ester

Work with 4-(Methoxycarbonyl)-2-methylphenylboronic acid pinacol ester

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

Methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate171364-80-062 % similar 3-Methoxycarbonylphenylboronic acid pinacol ester480425-35-260 % similar Dimethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isophthalate944392-68-158 % similar Methyl 3,4-dimethylbenzoate38404-42-157 % similar 4-Chloro-3-methylbenzoic acid methyl ester91367-05-457 % similar Methyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate653589-95-856 % similar Methyl 4-iodo-3-methylbenzoate5471-81-853 % similar Methyl 4-bromo-3-methylbenzoate148547-19-752 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Ethoxycarbonylphenylboronic acid pinacol ester269409-99-6

Elsewhere

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