1-Methyl 4-borono-3-nitrobenzoate

C8H8BNO6CAS 85107-55-7224.96 g/mol

Open in Covalent MOL file
OOBOHOHN+OO−
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 2 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
85107-55-7
SMILES
COC(=O)c1ccc(B(O)O)c([N+](=O)[O-])c1
InChIKey
SFEJGHJCGQNFQC-UHFFFAOYSA-N
InChI
InChI=1S/C8H8BNO6/c1-16-8(11)5-2-3-6(9(12)13)7(4-5)10(14)15/h2-4,12-13H,1H3

Weigh it out

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

Names and synonyms

4 names
  • Benzoic acid, 4-borono-3-nitro-, 1-methyl ester
  • Benzoic acid, 4-borono-3-nitro-, methyl ester
  • [4-(Methoxycarbonyl)-2-nitrophenyl]boronic acid
  • 4-(Methoxycarbonyl)-2-nitrophenylboronic Acid (contains varying amounts of Anhydride)

Work with 1-Methyl 4-borono-3-nitrobenzoate

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

4-Ethoxycarbonyl-2-nitrophenylboronic acid5785-70-672 % similar Methyl 4-hydroxy-3-nitrobenzoate99-42-367 % similar Dimethyl nitroterephthalate5292-45-566 % similar Methyl 4-chloro-3-nitrobenzoate14719-83-664 % similar Methyl 4-bromo-3-nitrobenzoate2363-16-864 % similar Methyl 3-nitro-4-methylbenzoate7356-11-864 % similar 4-Carboxy-2-nitrophenylboronic acid85107-54-664 % similar Methyl 4-fluoro-3-nitrobenzoate329-59-963 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-Methoxycarbonyl-5-nitrophenylboronic acid117342-20-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook