4-Benzyloxy-3-chlorophenylboronic acid

C13H12BClO3CAS 845551-44-2262.50 g/mol

Open in Covalent MOL file
BOClHOHO
Aryl halideBoronic acidEther

Properties

Molecular formula
C13H12BClO3
Molar mass
262.50 g/mol
Exact mass
262.0568 Da
logP
1.60Crippen estimate
Polar surface area
49.7 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
4

Hazards

Warning
Irritant (GHS07)

Aggregated from 43 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
845551-44-2
SMILES
B(C1=CC(=C(C=C1)OCC2=CC=CC=C2)Cl)(O)O
InChIKey
AYSMMNDQVZAXQY-UHFFFAOYSA-N
InChI
InChI=1S/C13H12BClO3/c15-12-8-11(14(16)17)6-7-13(12)18-9-10-4-2-1-3-5-10/h1-8,16-17H,9H2

Weigh it out

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Work with 4-Benzyloxy-3-chlorophenylboronic 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-3-fluorophenylboronic Acid133057-83-766 % similar 4-Benzyloxy-3-methylphenylboronic Acid (contains varying amounts of Anhydride)338454-30-166 % similar 3-Chloro-4-ethoxyphenylboronic acid279261-81-363 % similar 3-Benzyloxy-phenylboronic acid156682-54-160 % similar 4-Benzyloxy-phenylboronic acid146631-00-756 % similar 3-Chloro-4-methoxybenzeneboronic acid175883-60-055 % similar 2-Benzyloxyphenylboronic acid190661-29-153 % similar B-[3-Fluoro-5-(phenylmethoxy)phenyl]boronic acid850589-56-952 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook