Basic information
- CAS
35727-85-6- Standard SMILES
Cc1cccc(Nc2c(C#N)c(Cl)c(C#N)c(Cl)c2C#N)c1C- InChIKey
UJTHFLSJKIQZMO-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-(2,3-dimethylanilino)-
- IUPAC
- 2,4-dichloro-6-(2,3-dimethylanilino)benzene-1,3,5-tricarbonitrile
- English name
- 4,6-Dichloro-2-(2,3-dimethylanilino)benzene-1,3,5-tricarbonitrile
- Molecular formula
- C17H10Cl2N4
- Molecular weight
- 341.19
Names & synonyms
BRN 278199935727-85-61,3,5-Benzenetricarbonitrile, 4,6-dichloro-2-(2,3-dimethylanilino)-4,6-Dichloro-2-(2,3-dimethylanilino)trimesonitrileDTXSID801892614,6-Dichloro-2-(2,3-dimethylanilino)-1,3,5-benzenetricarbonitrileRefChem:217150DTXCID101117522,4-dichloro-6-(2,3-dimethylanilino)benzene-1,3,5-tricarbonitrileCHEMBL32481794,6-Dichloro-2-(2,3-dimethylanilino)benzene-1,3,5-tricarbonitrile2,4-Dichloro-6-[(2,3-dimethylphenyl)amino]-1,3,5-benzenetricarbonitrile
Show more names
1,3,5-Benzenetricarbonitrile, 2,4-dichloro-6-[(2,3-dimethylphenyl)amino]-
Database identifiers
- CAS
35727-85-6- PubChem CID
- 215466
- DTXSID
DTXSID80189261- ChEMBL
CHEMBL3248179- Nikkaji
- J41.331C
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
- 233 · 233-234 °C(Solv: methanol (67-56-1))
- Boiling point
- 445.7 · 445.7±45.0 °C(Predicted)
- Density
- 1.41 · 1.41±0.1 g/cm3(Predicted)
- pka
- -8.59 · -8.59±0.50(Predicted)
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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