N(1),N(3)-Bis(1,3-benzodioxol-5-ylmethylene)-1,3-benzenediamine
Basic information
- CAS
405286-45-5- Standard SMILES
C(=Nc1cccc(N=Cc2ccc3c(c2)OCO3)c1)c1ccc2c(c1)OCO2- InChIKey
AYXVKPHHRUAJNK-UHFFFAOYSA-N- Molecular formula
- C22H16N2O4
- Average molar mass
- 372.4 g/mol
- Monoisotopic mass
- 372.111007
Names & identifiers
- Preferred name
- N(1),N(3)-Bis(1,3-benzodioxol-5-ylmethylene)-1,3-benzenediamine
- IUPAC
- 1-(1,3-benzodioxol-5-yl)-N-[3-(1,3-benzodioxol-5-ylmethylideneamino)phenyl]methanimine
- English name
- (1Z)-1-(2H-1,3-benzodioxol-5-yl)-N-{3-[(E)-[(2H-1,3-benzodioxol-5-yl)methylidene]amino]phenyl}methanimine
- Molecular formula
- C22H16N2O4
- Molecular weight
- 372.37
Names & synonyms
N(1),N(3)-BIS(1,3-BENZODIOXOL-5-YLMETHYLENE)-1,3-BENZENEDIAMINERefChem:821334405286-45-5668-374-3AKOS024436098(1Z)-1-(2H-1,3-benzodioxol-5-yl)-N-{3-[(E)-[(2H-1,3-benzodioxol-5-yl)methylidene]amino]phenyl}methanimine
Database identifiers
- CAS
405286-45-5- PubChem CID
- 90486705
- EC Number
- 668-374-3
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 61.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 535
Physicochemical properties
- Boiling point
- 584.256 · 584.256±50.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.333 · 1.333±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 5.822 · 5.822±0.20(predicted)
- Hazard statements
- 413 · H413
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
P273, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAquatic Chronic 4 (100%)
Safety data
- Hazard statements
- H413
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Related reactions
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Compound notes
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