3,5-Bis(methoxycarbonyl)phenylboronic acid

C₁₀H₁₁BO₆CAS 177735-55-6238.00 g/mol

Open in Covalent MOL file

Boronic acid Ester

Properties

Molecular formula: C₁₀H₁₁BO₆
Molar mass: 238.00 g/mol
Exact mass: 238.0649 Da
logP: -1.06Crippen estimate
Polar surface area: 93.1 Å²
H-bond donors / acceptors: 2 / 6
Rotatable bonds: 3

Hazards

Warning

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

Aggregated from the 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

177735-55-6

SMILES

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

InChIKey

WEJWFDLAZSVCJK-UHFFFAOYSA-N

InChI

InChI=1S/C10H11BO6/c1-16-9(12)6-3-7(10(13)17-2)5-8(4-6)11(14)15/h3-5,14-15H,1-2H3

Weigh it out

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Work with 3,5-Bis(methoxycarbonyl)phenylboronic 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

(3-Amino-5-(methoxycarbonyl)phenyl)boronic acid380430-56-876 % similar 3-(Methoxycarbonyl)benzeneboronic acid99769-19-471 % similar 4-Methoxycarbonylphenylboronic acid99768-12-469 % similar 3-Methoxycarbonyl-5-nitrophenylboronic acid117342-20-867 % similar Trimethyl benzene-1,3,5-tricarboxylate2672-58-467 % similar Dimethyl 5-hydroxyisophthalate13036-02-759 % similar Dimethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isophthalate944392-68-157 % similar Dimethyl 5-bromoisophthalate51760-21-556 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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