4-Acetamidophenylboronic acid

C₈H₁₀BNO₃CAS 101251-09-6178.98 g/mol

Open in Covalent MOL file

Amide Boronic acid

Properties

Molecular formula: C₈H₁₀BNO₃
Molar mass: 178.98 g/mol
Exact mass: 179.0754 Da
logP: -0.68Crippen estimate
Polar surface area: 69.6 Å²
H-bond donors / acceptors: 3 / 3
Rotatable bonds: 2

Hazards

Danger

H301 Toxic if swallowed11.1% of notifiers
H311 Toxic in contact with skin11.1% of notifiers
H315 Causes skin irritation88.9% of notifiers
H319 Causes serious eye irritation88.9% of notifiers
H335 May cause respiratory irritation77.8% of notifiers

Aggregated from 9 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

101251-09-6

SMILES

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

InChIKey

VYEWTHXZHHATTA-UHFFFAOYSA-N

InChI

InChI=1S/C8H10BNO3/c1-6(11)10-8-4-2-7(3-5-8)9(12)13/h2-5,12-13H,1H3,(H,10,11)

Weigh it out

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

Work with 4-Acetamidophenylboronic 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

4-Acetylphenylboronic acid149104-90-550 % similar [4-(Methylsulfonamido)phenyl]boronic acid380430-57-946 % similar 4-Carbamoylphenylboronic acid123088-59-543 % similar 4-Carboxyphenylboronic acid14047-29-143 % similar P-Tolylboronic acid5720-05-841 % similar 4-(Ethoxycarbonyl)phenylboronic acid4334-88-739 % similar (4-Hydroxyphenyl)boronic acid71597-85-838 % similar (4-((tert-Butoxycarbonyl)oxy)phenyl)boronicacid380430-70-637 % similar

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

Same formula

4-(Methylcarbamoyl)benzeneboronic acid121177-82-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook