5-Nitrovanillin

C8H7NO5CAS 6635-20-7197.15 g/mol

Open in Covalent MOL file
OON+OO−HO
AldehydeEtherNitroPhenol

Properties

Molecular formula
C8H7NO5
Molar mass
197.15 g/mol
Exact mass
197.0324 Da
Melting point
175–176 °C
logP
1.12Crippen estimate
Polar surface area
89.7 Ų
H-bond donors / acceptors
1 / 5
Rotatable bonds
3

Hazards

Warning
Irritant (GHS07)

Aggregated from 48 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
6635-20-7
SMILES
COc1cc(C=O)cc([N+](=O)[O-])c1O
InChIKey
ZEHYRTJBFMZHCY-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NO5/c1-14-7-3-5(4-10)2-6(8(7)11)9(12)13/h2-4,11H,1H3

Weigh it out

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

Names and synonyms

9 names
  • Benzaldehyde, 4-hydroxy-3-methoxy-5-nitro-
  • Vanillin, 5-nitro-
  • 4-Hydroxy-3-methoxy-5-nitrobenzaldehyde
  • 3-Methoxy-4-hydroxy-5-nitrobenzaldehyde
  • 5-Nitro-4-hydroxy-3-methoxybenzaldehyde
  • 4-Hydroxy-5-methoxy-3-nitrobenzaldehyde
  • 3-Nitro-4-hydroxy-5-methoxybenzaldehyde
  • NSC 16932
  • NSC 35352

Work with 5-Nitrovanillin

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-nitrobenzaldehyde116313-85-065 % similar Syringaldehyde134-96-365 % similar 4-Methoxy-3-nitrobenzaldehyde31680-08-764 % similar 3,4-Dihydroxy-5-methoxybenzaldehyde3934-87-063 % similar 2-Hydroxy-5-methoxy-3-nitrobenzaldehyde34549-69-461 % similar 4-Hydroxy-3-methoxy-5-nitrobenzoic acid15785-54-357 % similar 3-Chloro-4-hydroxy-5-methoxybenzaldehyde19463-48-056 % similar DMNB20357-25-956 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Hydroxy-3-nitrophenylacetic acid10463-20-4 6-Nitro-1,3-benzodioxole-5-methanol15341-08-9 2-Hydroxy-3-methoxy-5-nitrobenzaldehyde17028-61-4 Methyl 5-nitrosalicylate17302-46-4 (4-Nitrophenoxy)acetic acid1798-11-4 2-Nitrophenoxyacetic acid1878-87-1 5-Methoxy-2-nitrobenzoic acid1882-69-5 Methyl 3-nitrosalicylate22621-41-6

Elsewhere

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