1-Ethyl 5-borono-2-fluorobenzoate

C₉H₁₀BFO₄CAS 874219-36-0211.98 g/mol

Open in Covalent MOL file

Aryl halide Boronic acid Ester

Properties

Molecular formula: C₉H₁₀BFO₄
Molar mass: 211.98 g/mol
Exact mass: 212.0656 Da
logP: -0.32Crippen estimate
Polar surface area: 66.8 Å²
H-bond donors / acceptors: 2 / 4
Rotatable bonds: 3

Identifiers

CAS number

874219-36-0

SMILES

CCOC(=O)c1cc(B(O)O)ccc1F

InChIKey

YCXMTPOFCTUKTB-UHFFFAOYSA-N

InChI

InChI=1S/C9H10BFO4/c1-2-15-9(12)7-5-6(10(13)14)3-4-8(7)11/h3-5,13-14H,2H2,1H3

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Type any one amount. The others follow from the molar mass.

Names and synonyms

2 names

Benzoic acid, 5-borono-2-fluoro-, 1-ethyl ester
[3-(Ethoxycarbonyl)-4-fluorophenyl]boronic acid

Work with 1-Ethyl 5-borono-2-fluorobenzoate

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

4-(Ethoxycarbonyl)phenylboronic acid4334-88-760 % similar Ethyl o-fluorobenzoate443-26-557 % similar B-(3-Ethoxy-4-fluorophenyl)boronic acid900174-65-455 % similar [3-Fluoro-4-(methoxycarbonyl)phenyl]boronic acid505083-04-554 % similar Ethyl 2,4-difluorobenzoate108928-00-353 % similar 1-Ethyl 2-boronobenzoate380430-53-553 % similar Ethyl 3,4-difluorobenzoate144267-96-952 % similar Ethyl 2,3,4,5-tetrafluorobenzoate122894-73-951 % similar

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

Elsewhere

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