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

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

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

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-(Heptyloxy)phenol13037-86-063 % similar 4-(Hexyloxy)phenol18979-55-063 % similar 4-(Octyloxy)phenol3780-50-563 % similar B-(4-Nonylphenyl)boronic acid256383-45-660 % similar 1-Bromo-4-(hexyloxy)benzene30752-19-358 % similar 4-(Octyloxy)benzenamine39905-45-858 % similar

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

Elsewhere

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