chempirical

1,3-Benzodioxole-5-carboxaldehyde oxime

C8H7NO3CAS 2089-36-3165.15 g/mol

Open in Covalent MOL file
HONOO
AcetalEtherOxime

Properties

Molecular formula
C8H7NO3
Molar mass
165.15 g/mol
Exact mass
165.0426 Da
Melting point
86 °C
logP
1.22Crippen estimate
Polar surface area
51.0 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
1

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
2089-36-3
SMILES
ON=Cc1ccc2c(c1)OCO2
InChIKey
VDAJDWUTRXNYMU-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NO3/c10-9-4-6-1-2-7-8(3-6)12-5-11-7/h1-4,10H,5H2

Weigh it out

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

Names and synonyms

6 names
  • 1,3-Benzodioxole-5-carboxaldehyde, oxime
  • Piperonal, oxime
  • Piperonaldoxime
  • 3,4-Methylenedioxybenzaldehyde oxime
  • 3,4-Methylenedioxybenzaldoxime
  • NSC 27012

Work with 1,3-Benzodioxole-5-carboxaldehyde oxime

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

Piperonal120-57-055 % similar Isosafrole120-58-153 % similar 3′,4′-Methylenedioxycinnamic acid2373-80-048 % similar 5-(1,3-Benzodioxol-5-yl)penta-2,4-dienal83047-59-047 % similar 3,4-Dichlorobenzaldehyde oxime5331-92-046 % similar Sesamol533-31-345 % similar Stiripentol49763-96-444 % similar 5-(2-Nitroethenyl)-1,3-benzodioxole1485-00-344 % similar

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

Same formula

P-Nitroacetophenone100-19-6 Methyl 6-formylpyridine-3-carboxylate10165-86-3 3′-Nitroacetophenone121-89-1 2-Methyl-5-nitrobenzaldehyde16634-91-6 5-Nitro-2,3-dihydro-1-benzofuran17403-47-3 3-Methyl-4-nitrobenzaldehyde18515-67-8 2-Amino-3-formylbenzoic acid27867-47-6 4-Methyl-3-nitrobenzaldehyde31680-07-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook