(2H-1,3-Benzodioxol-5-yl)boronic acid

C7H7BO4CAS 94839-07-3165.94 g/mol

Open in Covalent MOL file
BOOHOHO
AcetalBoronic acidEther

Properties

Molecular formula
C7H7BO4
Molar mass
165.94 g/mol
Exact mass
166.0437 Da
logP
-0.90Crippen estimate
Polar surface area
58.9 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 9 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
94839-07-3
SMILES
B(C1=CC2=C(C=C1)OCO2)(O)O
InChIKey
CMHPUBKZZPSUIQ-UHFFFAOYSA-N
InChI
InChI=1S/C7H7BO4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3,9-10H,4H2

Weigh it out

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Names and synonyms

1 names
  • 3,4-Methylenedioxyphenylboronic acid

Work with (2H-1,3-Benzodioxol-5-yl)boronic 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

(2,3-Dihydro-1,4-benzodioxin-6-yl)boronic acid164014-95-378 % similar 3,4-Dihydro-2H-1,5-benzodioxepin-7-ylboronic acid279261-89-172 % similar 3,4-Dimethoxyphenylboronic acid122775-35-355 % similar 2,3-Dihydrobenzofuran-5-ylboronic acid227305-69-355 % similar 4-Ethoxy-3-fluorophenylboronic acid279263-10-453 % similar 5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-1,3-benzodioxole94838-82-151 % similar 3-Fluoro-4-propoxyphenylboronic acid192376-68-450 % similar Sesamol533-31-350 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Carboxyphenylboronic acid14047-29-1 2-Carboxyphenylboronic acid149105-19-1 3-Carboxyphenylboronic acid25487-66-5

Elsewhere

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