N~1~-benzyl-4-nitro-1,2-benzenediamine
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Basic information
- CAS
66108-86-9- Standard SMILES
Nc1cc([N+](=O)[O-])ccc1NCc1ccccc1- InChIKey
IBEYXDADRRTHEV-UHFFFAOYSA-N- Molecular formula
- C13H13N3O2
- Average molar mass
- 243.26 g/mol
- Monoisotopic mass
- 243.10077667
Names & identifiers
- Preferred name
- N~1~-benzyl-4-nitro-1,2-benzenediamine
- IUPAC
- 1-N-benzyl-4-nitrobenzene-1,2-diamine
- English name
- N1-BENZYL-4-NITRO-1,2-BENZENEDIAMINE
- Molecular formula
- C13H13N3O2
- Molecular weight
- 243.26
Names & synonyms
66108-86-9N~1~-benzyl-4-nitro-1,2-benzenediamine1-N-benzyl-4-nitrobenzene-1,2-diamineN1-Benzyl-4-nitrobenzene-1,2-diamineMFCD00473690N1-Benzyl-4-nitro-1,2-benzenediamine(2-amino-4-nitrophenyl)benzylamineSCHEMBL9395627DTXSID20402663N-benzyl-2-amino-4-nitroanilineIBEYXDADRRTHEV-UHFFFAOYSA-NSBB099718
Show more names
1,2-Benzenediamine, 4-nitro-N1-(phenylmethyl)-
AKOS005071740AD-0744N1-benzyl-4-nitro-benzene-1,2-diamineN~1~-Benzyl-4-nitrobenzene-1,2-diamine
Database identifiers
- CAS
66108-86-9- PubChem CID
- 4381698
- DTXSID
DTXSID20402663
Properties
Computed structural propertiesFilling in
- XLogP
- 2.5
- Topological polar surface area
- 83.9 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 274
Physicochemical properties
- Melting point
- 148 · 148-150°
- Boiling point
- 451.7 · 451.7±40.0 °C(Predicted)
- Density
- 1.324 · 1.324±0.06 g/cm3(Predicted)
- pka
- 3.5 · 3.50±0.10(Predicted)
- HazardClass
- IRRITANT
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hazard_class
- IRRITANT
Related reactions
5 records
Compound notes
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