3-Methoxycarbonyl-5-nitrophenylboronic acid

C8H8BNO6CAS 117342-20-8224.96 g/mol

Open in Covalent MOL file
BN+OO−OOOHHO
Boronic acidEsterNitro

Properties

Molecular formula
C8H8BNO6
Molar mass
224.96 g/mol
Exact mass
225.0445 Da
logP
-0.94Crippen estimate
Polar surface area
109.9 Ų
H-bond donors / acceptors
2 / 6
Rotatable bonds
3

Hazards

Warning
Irritant (GHS07)

Aggregated from 3 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
117342-20-8
SMILES
B(C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)OC)(O)O
InChIKey
CDGIRLKQNJXHBJ-UHFFFAOYSA-N
InChI
InChI=1S/C8H8BNO6/c1-16-8(11)5-2-6(9(12)13)4-7(3-5)10(14)15/h2-4,12-13H,1H3

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Names and synonyms

1 names
  • 3-(Methoxycarbonyl)-5-nitrophenylboronic Acid (contains varying amounts of Anhydride)

Work with 3-Methoxycarbonyl-5-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

Dimethyl 5-nitroisophthalate13290-96-572 % similar Methyl 3,5-dinitrobenzoate2702-58-172 % similar (3-Ethoxycarbonyl-5-nitrophenyl)boronic acid850568-37-572 % similar 3,5-Bis(methoxycarbonyl)phenylboronic acid177735-55-667 % similar 1-Methyl 5-nitro-1,3-benzenedicarboxylate1955-46-064 % similar 3-Carboxy-5-nitrophenylboronic acid101084-81-564 % similar Methyl 3-bromo-5-nitrobenzoate6307-87-564 % similar 3-Benzyloxycarbonyl-5-nitrophenylboronic acid380430-62-663 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1-Methyl 4-borono-3-nitrobenzoate85107-55-7

Elsewhere

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