2-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acetonitrile

C₁₄H₁₈BNO₂CAS 138500-86-4243.11 g/mol

Open in Covalent MOL file

Boronic ester Nitrile

Properties

Molecular formula: C₁₄H₁₈BNO₂
Molar mass: 243.11 g/mol
Exact mass: 243.1431 Da
logP: 2.05Crippen estimate
Polar surface area: 42.3 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed87.5% of notifiers
H312 Harmful in contact with skin25% of notifiers
H315 Causes skin irritation37.5% of notifiers
H319 Causes serious eye irritation37.5% of notifiers
H332 Harmful if inhaled25% of notifiers
H335 May cause respiratory irritation25% of notifiers

Aggregated from 8 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

138500-86-4

SMILES

B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)CC#N

InChIKey

URWMFRYGXSHPRV-UHFFFAOYSA-N

InChI

InChI=1S/C14H18BNO2/c1-13(2)14(3,4)18-15(17-13)12-7-5-11(6-8-12)9-10-16/h5-8H,9H2,1-4H3

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Names and synonyms

1 names

4-(Cyanomethyl)benzeneboronic acid pinacol ester

Work with 2-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acetonitrile

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

2,2'-(1,4-Phenylene)bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolane)99770-93-160 % similar 2-(4-(Bromomethyl)phenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane138500-85-358 % similar 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile171364-82-258 % similar 4-(Hydroxymethyl)benzeneboronic acid pinacol ester302348-51-258 % similar 2,2'-((1,1'-Biphenyl)-4,4'-diyl)bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolane)207611-87-855 % similar Phenylboronic acid pinacol ester24388-23-655 % similar 2-(4-Biphenylyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane144432-80-453 % similar 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)toluene195062-57-851 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole269410-24-4 Indole-4-boronic acid pinacol ester388116-27-6

Elsewhere

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