Phenylacetic acid-4-boronic acid pinacol ester

C₁₄H₁₉BO₄CAS 797755-07-8262.11 g/mol

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Boronic ester Carboxylic acid

Properties

Molecular formula: C₁₄H₁₉BO₄
Molar mass: 262.11 g/mol
Exact mass: 262.1376 Da
logP: 1.61Crippen estimate
Polar surface area: 55.8 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 3

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation97.6% of notifiers

Aggregated from 41 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number

797755-07-8

SMILES

B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)CC(=O)O

InChIKey

FNLWHBHWDXCWHV-UHFFFAOYSA-N

InChI

InChI=1S/C14H19BO4/c1-13(2)14(3,4)19-15(18-13)11-7-5-10(6-8-11)9-12(16)17/h5-8H,9H2,1-4H3,(H,16,17)

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Names and synonyms

1 names

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

Work with Phenylacetic acid-4-boronic acid pinacol ester

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

Ethyl (4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acetate859169-20-360 % similar 4-(Hydroxymethyl)benzeneboronic acid pinacol ester302348-51-258 % similar 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid180516-87-457 % similar 1,4-Benzenediacetic acid7325-46-455 % similar 2,2'-(1,4-Phenylene)bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolane)99770-93-155 % similar 2-(4-(Bromomethyl)phenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane138500-85-354 % similar 4-(1,1-Dimethylethyl)benzeneacetic acid32857-63-954 % similar 4-(Tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide179117-44-351 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate171364-80-0 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl acetate480424-70-2 3-Methoxycarbonylphenylboronic acid pinacol ester480425-35-2 Methyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate653589-95-8

Elsewhere

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