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

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers

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

Precautionary statements

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364

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

Weigh it out

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

Names and synonyms

3 names

Benzoic acid, 5-borono-2-fluoro-, 1-ethyl ester
[3-(Ethoxycarbonyl)-4-fluorophenyl]boronic acid
3-(Ethoxycarbonyl)-4-fluorophenylboronic Acid (contains varying amounts of Anhydride)

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-Fluoro-3-(methoxycarbonyl)phenylboronic acid874219-35-969 % similar 4-Ethoxycarbonylphenylboronic acid4334-88-760 % similar (3-Ethoxycarbonylphenyl)boronic acid4334-87-658 % similar Ethyl o-fluorobenzoate443-26-557 % similar 3-Carboxy-4-fluorophenylboronic acid872460-12-356 % similar 3-(Aminocarbonyl)-4-fluorobenzeneboronic acid874219-34-855 % similar 3-Ethoxy-4-fluorobenzeneboronic acid900174-65-455 % similar 3-Fluoro-4-(methoxycarbonyl)benzeneboronic acid505083-04-554 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Ethoxycarbonyl-3-fluorophenylboronic acid874288-38-7

Elsewhere

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