B-[4-(Hexyloxy)phenyl]boronic acid

C₁₂H₁₉BO₃CAS 121219-08-7222.09 g/mol

Open in Covalent MOL file

Boronic acid Ether

Properties

Molecular formula: C₁₂H₁₉BO₃
Molar mass: 222.09 g/mol
Exact mass: 222.1427 Da
Melting point: 89–91 °C
logP: 1.33Crippen estimate
Polar surface area: 49.7 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 7

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

121219-08-7

SMILES

CCCCCCOc1ccc(B(O)O)cc1

InChIKey

XYNVLFGOOWUKQS-UHFFFAOYSA-N

InChI

InChI=1S/C12H19BO3/c1-2-3-4-5-10-16-12-8-6-11(7-9-12)13(14)15/h6-9,14-15H,2-5,10H2,1H3

Weigh it out

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

Names and synonyms

9 names

Boronic acid, B-[4-(hexyloxy)phenyl]-
Boronic acid, [4-(hexyloxy)phenyl]-
(4-Hexyloxyphenyl)boronic acid
4-Hexyloxybenzeneboronic acid
p-Hexyloxyphenylboronic acid
para-Hexyloxyphenylboronic acid
4-(n-Hexyl-1-oxy)phenylboronic acid
(4-Hexoxyphenyl)boronic acid
4-Hexyloxyphenylboronic acid

Work with B-[4-(Hexyloxy)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-(N-Octyloxy)benzeneboronic acid121554-09-4100 % similar 4-Heptyloxyphenylboronic Acid (contains varying amounts of Anhydride)136370-19-9100 % similar (4-Pentyloxyphenyl)boronic acid146449-90-397 % similar 4'-Pentyloxybiphenyl-4-boronic Acid158937-25-888 % similar B-(4-Butoxyphenyl)boronic acid105365-51-387 % similar 4-Propoxyphenylboronic acid186497-67-675 % similar 4-Ethoxyphenylboronic acid22237-13-464 % similar 4-(Heptyloxy)phenol13037-86-063 % similar

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

Elsewhere

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