Methyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

C₁₄H₁₉BO₄CAS 653589-95-8262.11 g/mol

Open in Covalent MOL file

Boronic ester Ester

Properties

Molecular formula: C₁₄H₁₉BO₄
Molar mass: 262.11 g/mol
Exact mass: 262.1376 Da
logP: 1.77Crippen estimate
Polar surface area: 44.8 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 2

Hazards

Warning

H302+H312+H332 Harmful if swallowed, in contact with skin or if inhaled96.6% of notifiers
H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H332 Harmful if inhaled100% of notifiers

Aggregated from 29 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, P501

Identifiers

CAS number

653589-95-8

SMILES

B1(OC(C(O1)(C)C)(C)C)C2=CC=CC=C2C(=O)OC

InChIKey

GWSGJWIUSIAFOP-UHFFFAOYSA-N

InChI

InChI=1S/C14H19BO4/c1-13(2)14(3,4)19-15(18-13)11-9-7-6-8-10(11)12(16)17-5/h6-9H,1-5H3

Weigh it out

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Work with Methyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

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

2-Ethoxycarbonylphenylboronic acid pinacol ester269409-99-668 % similar 1-Methyl 2-boronobenzoate374538-03-159 % similar Dimethyl phthalate131-11-356 % similar 4-(Methoxycarbonyl)-2-methylphenylboronic acid pinacol ester473596-87-156 % similar Dimethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isophthalate944392-68-152 % similar 2-(2-Methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane190788-60-450 % similar Methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)picolinate957065-99-550 % similar N-(2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acetamide380430-61-549 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate171364-80-0 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl acetate480424-70-2 3-Methoxycarbonylphenylboronic acid pinacol ester480425-35-2 Phenylacetic acid-4-boronic acid pinacol ester797755-07-8

Elsewhere

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