B-[3-Fluoro-5-(phenylmethoxy)phenyl]boronic acid

C₁₃H₁₂BFO₃CAS 850589-56-9246.04 g/mol

Open in Covalent MOL file

Aryl halide Boronic acid Ether

Properties

Molecular formula: C₁₃H₁₂BFO₃
Molar mass: 246.04 g/mol
Exact mass: 246.0864 Da
logP: 1.08Crippen estimate
Polar surface area: 49.7 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 4

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

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

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

850589-56-9

SMILES

OB(O)c1cc(F)cc(OCc2ccccc2)c1

InChIKey

QQOFKMPPQQMUDH-UHFFFAOYSA-N

InChI

InChI=1S/C13H12BFO3/c15-12-6-11(14(16)17)7-13(8-12)18-9-10-4-2-1-3-5-10/h1-8,16-17H,9H2

Weigh it out

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

Names and synonyms

4 names

Boronic acid, B-[3-fluoro-5-(phenylmethoxy)phenyl]-
Boronic acid, [3-fluoro-5-(phenylmethoxy)phenyl]-
(3-Benzyloxy-5-fluorophenyl)boronic acid
(3-Fluoro-5-phenylmethoxyphenyl)boronic acid

Work with B-[3-Fluoro-5-(phenylmethoxy)phenyl]boronic acid

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-Benzyloxy-phenylboronic acid146631-00-767 % similar 3-Benzyloxy-phenylboronic acid156682-54-166 % similar 3-Fluoro-5-(isobutoxy)benzeneboronic acid850589-57-055 % similar 1-Fluoro-4-(phenylmethoxy)benzene370-78-554 % similar 3-Fluoro-5-methoxyphenylboronic acid609807-25-254 % similar 4-Benzyloxy-3-methylphenylboronic Acid (contains varying amounts of Anhydride)338454-30-152 % similar 4-Benzyloxy-3-chlorophenylboronic acid845551-44-252 % similar 6-Benzyloxypyridine-3-boronic acid929250-35-151 % similar

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

Same formula

4-Benzyloxy-3-fluorophenylboronic Acid133057-83-7 4-Benzyloxy-2-fluorophenylboronic acid166744-78-1 2-Benzyloxy-5-fluorophenylboronic acid779331-47-4 (2-Benzyloxy-4-fluorophenyl)boronic acid848779-87-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook