Basic information
- CAS
35727-83-4- Standard SMILES
Cc1ccc(Nc2c(C#N)c(Cl)c(C#N)c(Cl)c2C#N)c(C)c1- InChIKey
FGTGXIRVSXMELR-UHFFFAOYSA-N- Molecular formula
- C17H10Cl2N4
- Average molar mass
- 341.2 g/mol
- Monoisotopic mass
- 340.0282517
Names & identifiers
- Preferred name
- 1,3,5-Benzenetricarbonitrile, 4,6-dichloro-2-(2,4-dimethylanilino)-
- IUPAC
- 2,4-dichloro-6-(2,4-dimethylanilino)benzene-1,3,5-tricarbonitrile
- English name
- 2,4-Dichloro-6-[(2,4-dimethylphenyl)amino]-1,3,5-benzenetricarbonitrile
- Molecular formula
- C17H10Cl2N4
- Molecular weight
- 341.19
Names & synonyms
BRN 278202435727-83-41,3,5-Benzenetricarbonitrile, 4,6-dichloro-2-(2,4-dimethylanilino)-4,6-Dichloro-2-(2,4-dimethylanilino)trimesonitrileDTXSID201892604,6-Dichloro-2-(2,4-dimethylanilino)-1,3,5-benzenetricarbonitrileRefChem:217152DTXCID501117512,4-dichloro-6-(2,4-dimethylanilino)benzene-1,3,5-tricarbonitrileCHEMBL32481802,4-Dichloro-6-[(2,4-dimethylphenyl)amino]-1,3,5-benzenetricarbonitrile1,3,5-Benzenetricarbonitrile, 2,4-dichloro-6-[(2,4-dimethylphenyl)amino]-
Database identifiers
- CAS
35727-83-4- PubChem CID
- 215465
- DTXSID
DTXSID20189260- ChEMBL
CHEMBL3248180- Nikkaji
- J41.330E
Properties
Computed structural properties
- XLogP
- 5.2
- Topological polar surface area
- 83.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 549
Physicochemical properties
- Melting point
- 219 · 219-220 °C(Solv: methanol (67-56-1))
- Boiling point
- 449.6 · 449.6±45.0 °C(Predicted)
- Density
- 1.41 · 1.41±0.1 g/cm3(Predicted)
- pka
- -8.32 · -8.32±0.50(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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