chempirical

4-Ethoxycarbonyl-2-nitrophenylboronic acid

C9H10BNO6CAS 5785-70-6238.99 g/mol

Open in Covalent MOL file
BOON+OO−HOHO
Boronic acidEsterNitro

Properties

Molecular formula
C9H10BNO6
Molar mass
238.99 g/mol
Exact mass
239.0601 Da
logP
-0.55Crippen estimate
Polar surface area
109.9 Ų
H-bond donors / acceptors
2 / 6
Rotatable bonds
4

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
5785-70-6
SMILES
B(C1=C(C=C(C=C1)C(=O)OCC)[N+](=O)[O-])(O)O
InChIKey
GCDAYMSNTGTFDC-UHFFFAOYSA-N
InChI
InChI=1S/C9H10BNO6/c1-2-17-9(12)6-3-4-7(10(13)14)8(5-6)11(15)16/h3-5,13-14H,2H2,1H3

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Names and synonyms

1 names
  • 4-Ethoxycarbonyl-2-nitrophenylboronic Acid (contains varying amounts of Anhydride)

Work with 4-Ethoxycarbonyl-2-nitrophenylboronic 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

1-Methyl 4-borono-3-nitrobenzoate85107-55-772 % similar 4-Hydroxy-3-nitrobenzoic acid ethyl ester19013-10-669 % similar Ethyl 4-chloro-3-nitrobenzoate16588-16-267 % similar Ethyl 4-fluoro-3-nitrobenzoate367-80-665 % similar 4-Carboxy-2-nitrophenylboronic acid85107-54-660 % similar Ethyl 4-nitrobenzoate99-77-457 % similar Ethyl m-nitrobenzoate618-98-456 % similar 1,3-Diethyl 5-nitro-1,3-benzenedicarboxylate10560-13-154 % similar

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

Same formula

(3-Ethoxycarbonyl-5-nitrophenyl)boronic acid850568-37-5

Elsewhere

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