chempirical

3-Hydroxy-4-nitrobenzaldehyde

C7H5NO4CAS 704-13-2167.12 g/mol

Open in Covalent MOL file
ON+OO−OH
AldehydeNitroPhenol

Properties

Molecular formula
C7H5NO4
Molar mass
167.12 g/mol
Exact mass
167.0219 Da
Melting point
128–129 °C
logP
1.11Crippen estimate
Polar surface area
80.4 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
2

Identifiers

CAS number
704-13-2
SMILES
O=Cc1ccc([N+](=O)[O-])c(O)c1
InChIKey
AUBBVPIQUDFRQI-UHFFFAOYSA-N
InChI
InChI=1S/C7H5NO4/c9-4-5-1-2-6(8(11)12)7(10)3-5/h1-4,10H

Weigh it out

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

Names and synonyms

4 names
  • Benzaldehyde, 3-hydroxy-4-nitro-
  • 3-Formyl-6-nitrophenol
  • 5-Formyl-2-nitrophenol
  • 3-Hydroxy-4-nitrobenzoaldehyde

Work with 3-Hydroxy-4-nitrobenzaldehyde

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

3,4-Dihydroxy-5-nitrobenzaldehyde116313-85-064 % similar Tyrphostin ag 126118409-62-463 % similar 2,5-Dinitrophenol329-71-562 % similar 4-Bromo-3-nitrobenzaldehyde163596-75-659 % similar 4-Chloro-3-nitrobenzaldehyde16588-34-459 % similar 4-Methyl-3-nitrobenzaldehyde31680-07-659 % similar 5-Fluoro-2-nitrophenol446-36-658 % similar 5-Methyl-2-nitrophenol700-38-958 % similar

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

Same formula

2,5-Pyridinedicarboxylic acid100-26-5 3-Nitrobenzoic acid121-92-6 4-Nitrophenyl formate1865-01-6 3-(5-Nitro-2-furyl)acrolein1874-22-2 2-Hydroxy-4-nitrobenzaldehyde2460-58-4 6-Nitro-1,3-benzodioxole2620-44-2 4-Hydroxy-3-nitrobenzaldehyde3011-34-5 5-Hydroxy-2-nitrobenzaldehyde42454-06-8

Elsewhere

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