2-({[1,3-Benzodioxol-5-yl(phenyl)methyl]imino}methyl)phenol
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Basic information
- CAS
665002-68-6- Standard SMILES
Oc1ccccc1C=NC(c1ccccc1)c1ccc2c(c1)OCO2- InChIKey
VCNCKAQNALJQDO-UHFFFAOYSA-N- Molecular formula
- C21H17NO3
- Average molar mass
- 331.4 g/mol
- Monoisotopic mass
- 331.1208434
Names & identifiers
- Preferred name
- 2-({[1,3-Benzodioxol-5-yl(phenyl)methyl]imino}methyl)phenol
- IUPAC
- 2-[[1,3-benzodioxol-5-yl(phenyl)methyl]iminomethyl]phenol
- English name
- 2-({[1,3-benzodioxol-5-yl(phenyl)methyl]imino}methyl)phenol
- Molecular formula
- C21H17NO3
- Molecular weight
- 331.37
Names & synonyms
2-({[1,3-benzodioxol-5-yl(phenyl)methyl]imino}methyl)phenolAM-814/410950732-[[1,3-benzodioxol-5-yl(phenyl)methyl]iminomethyl]phenol
Database identifiers
- CAS
665002-68-6- PubChem CID
- 4139832
Properties
Computed structural propertiesFilling in
- XLogP
- 4.3
- Topological polar surface area
- 51.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 448
Physicochemical properties
- Boiling point
- 488.22 · 488.220±45.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.221 · 1.221±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 10.972 · 10.972±0.50(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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