chempirical

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

C14H19BO4CAS 171364-80-0262.11 g/mol

Open in Covalent MOL file
OOBOO
Boronic esterEster

Properties

Molecular formula
C14H19BO4
Molar mass
262.11 g/mol
Exact mass
262.1376 Da
Melting point
79–80.5 °C
logP
1.77Crippen estimate
Polar surface area
44.8 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
2

Identifiers

CAS number
171364-80-0
SMILES
COC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIKey
REIZEQZILPXYKS-UHFFFAOYSA-N
InChI
InChI=1S/C14H19BO4/c1-13(2)14(3,4)19-15(18-13)11-8-6-10(7-9-11)12(16)17-5/h6-9H,1-5H3

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Names and synonyms

5 names
  • Benzoic acid, 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-, methyl ester
  • 4-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)benzoic acid methyl ester
  • 2-(4-Methoxycarbonylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
  • 4-Methoxycarbonylphenylboronic acid pinacol ester
  • 2-(4-Carbomethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Work with Methyl 4-(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

1,1-Dimethylethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate850568-72-870 % similar Dimethyl terephthalate120-61-658 % similar 1-(4-Phenylboronic acid pinacol ester)-1,2,2-triphenylethene1260865-91-555 % similar Methyl 4-tert-butylbenzoate26537-19-954 % similar 4,4′-Dimethyl [1,1′-biphenyl]-4,4′-dicarboxylate792-74-553 % similar 2-(4-Methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane171364-79-751 % similar tert-Butyl [4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)phenyl]carbamate330793-01-650 % similar Methyl P-toluate99-75-250 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl acetate480424-70-2

Elsewhere

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