chempirical

3-Cyanomethylphenylboronic acid

C8H8BNO2CAS 220616-39-7160.97 g/mol

Open in Covalent MOL file
BNHOHO
Boronic acidNitrile

Properties

Molecular formula
C8H8BNO2
Molar mass
160.97 g/mol
Exact mass
161.0648 Da
logP
-0.57Crippen estimate
Polar surface area
64.3 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
2

Identifiers

CAS number
220616-39-7
SMILES
B(C1=CC(=CC=C1)CC#N)(O)O
InChIKey
JFMYJQMAPRBDFF-UHFFFAOYSA-N
InChI
InChI=1S/C8H8BNO2/c10-5-4-7-2-1-3-8(6-7)9(11)12/h1-3,6,11-12H,4H2

Weigh it out

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

Work with 3-Cyanomethylphenylboronic 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

1,3-Benzenediacetonitrile626-22-262 % similar (3-Hydroxymethyl)phenylboronic acid87199-15-358 % similar 3-(Bromomethyl)phenylboronic acid51323-43-456 % similar 3-Chlorobenzeneacetonitrile1529-41-553 % similar 3-Fluorobenzeneacetonitrile501-00-853 % similar 3-Cyanophenylboronic acid150255-96-251 % similar (3-Methylphenyl)acetonitrile2947-60-651 % similar (3-Bromophenyl)acetonitrile31938-07-551 % similar

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

Same formula

5-Indolylboronic acid144104-59-6 1H-Indol-6-ylboronic acid147621-18-9 Indole-4-boronic acid220465-43-0

Elsewhere

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