1-(1,1-Dimethylethyl) 3-boronobenzoate

C11H15BO4CAS 220210-56-0222.05 g/mol

Open in Covalent MOL file
OOBHOOH
Boronic acidEster

Properties

Molecular formula
C11H15BO4
Molar mass
222.05 g/mol
Exact mass
222.1063 Da
logP
0.32Crippen estimate
Polar surface area
66.8 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 7 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
220210-56-0
SMILES
CC(C)(C)OC(=O)c1cccc(B(O)O)c1
InChIKey
HVJDVHCPCSZDSR-UHFFFAOYSA-N
InChI
InChI=1S/C11H15BO4/c1-11(2,3)16-10(13)8-5-4-6-9(7-8)12(14)15/h4-7,14-15H,1-3H3

Weigh it out

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

Names and synonyms

7 names
  • Benzoic acid, 3-borono-, 1-(1,1-dimethylethyl) ester
  • 3-tert-Butoxycarbonylphenylboronic acid
  • (3-[[(1,1-Dimethylethyl)oxy]carbonyl]phenyl)boronic acid
  • 3-(tert-Butoxycarbonyl)benzeneboronic acid
  • (3-(tert-Butoxycarbonyl)phenyl)boronic acid
  • [3-[(2-Methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid
  • (3-((tert-Butoxy)carbonyl)phenyl)boronic acid

Work with 1-(1,1-Dimethylethyl) 3-boronobenzoate

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

3-(Methoxycarbonyl)benzeneboronic acid99769-19-467 % similar 1-(1-Methylethyl) 3-boronobenzoate342002-80-662 % similar (3-Ethoxycarbonylphenyl)boronic acid4334-87-662 % similar 1-Propyl 3-boronobenzoate850568-78-459 % similar tert-Butyl 3-aminobenzoate92146-82-259 % similar (3-Boc-aminophenyl)boronic acid380430-68-258 % similar 3-(Benzyloxycarbonyl)phenylboronic Acid (contains varying amounts of Anhydride)380430-52-456 % similar 3-Acetylphenylboronic acid204841-19-055 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-(Tetrahydro-2H-pyran-2-yloxy)phenylboronic Acid (contains varying amounts of Anhydride)182281-01-2 4-(tert-Butoxycarbonyl)phenylboronic acid850568-54-6 (3-(3-Ethoxy-3-oxopropyl)phenyl)boronic acid913835-82-2

Elsewhere

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