4-Heptyloxyphenylboronic Acid (contains varying amounts of Anhydride)

C₁₃H₂₁BO₃CAS 136370-19-9236.12 g/mol

Open in Covalent MOL file

Boronic acid Ether

Properties

Molecular formula: C₁₃H₂₁BO₃
Molar mass: 236.12 g/mol
Exact mass: 236.1584 Da
logP: 1.72Crippen estimate
Polar surface area: 49.7 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 8

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

136370-19-9

SMILES

B(C1=CC=C(C=C1)OCCCCCCC)(O)O

InChIKey

UHRONCCLURKEKO-UHFFFAOYSA-N

InChI

InChI=1S/C13H21BO3/c1-2-3-4-5-6-11-17-13-9-7-12(8-10-13)14(15)16/h7-10,15-16H,2-6,11H2,1H3

Weigh it out

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Names and synonyms

1 names

4-(N-Heptyloxy)benzeneboronic acid

Work with 4-Heptyloxyphenylboronic Acid (contains varying amounts of Anhydride)

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

B-[4-(Hexyloxy)phenyl]boronic acid121219-08-7100 % similar 4-(N-Octyloxy)benzeneboronic acid121554-09-4100 % 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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