5-Isocyanatobenzene-1,3-diamine
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Basic information
- CAS
213212-89-6- Standard SMILES
Nc1cc(N)cc(N=C=O)c1- InChIKey
LEVZYHDMRDPAAP-UHFFFAOYSA-N- Molecular formula
- C7H7N3O
- Average molar mass
- 149.15 g/mol
Names & identifiers
- Preferred name
- 5-Isocyanatobenzene-1,3-diamine
- IUPAC
- 5-isocyanatobenzene-1,3-diamine
- English name
- 1,3-Benzenediamine,5-isocyanato-(9CI)
- Molecular formula
- C7H7N3O
- Molecular weight
- 149.15
Names & synonyms
SCHEMBL36903701,3-Benzenediamine, 5-isocyanato-1,3-Benzenediamine,5-isocyanato-(9CI)
Database identifiers
- CAS
213212-89-6
Properties
Computed structural propertiesFilling in
- XLogP
- 1.4
- Topological polar surface area
- 81.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 167
Physicochemical properties
- Boiling point
- 371.9 · 371.9±32.0 °C(Predicted)
- Density
- 1.32 · 1.32±0.1 g/cm3(Predicted)
- pka
- 4.02 · 4.02±0.11(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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