7-(2-chloro-6-fluorophenyl)-5-methyl-6,7-dihydro-1H-1,4-diazepine-2,3-dicarbonitrile
Basic information
- CAS
861209-94-1- Standard SMILES
CC1=NC(C#N)=C(C#N)NC(c2c(F)cccc2Cl)C1- InChIKey
JTHRQQGJOBUXAL-UHFFFAOYSA-N- Molecular formula
- C14H10ClFN4
- Average molar mass
- 288.71 g/mol
- Monoisotopic mass
- 288.0578022
Overview
7-(2-chloro-6-fluorophenyl)-5-methyl-6,7-dihydro-1H-1,4-diazepine-2,3-dicarbonitrile is a diazepine.
Names & identifiers
- Preferred name
- 7-(2-chloro-6-fluorophenyl)-5-methyl-6,7-dihydro-1H-1,4-diazepine-2,3-dicarbonitrile
- IUPAC
- 7-(2-chloro-6-fluorophenyl)-5-methyl-6,7-dihydro-1H-1,4-diazepine-2,3-dicarbonitrile
- English name
- 7-(2-Chloro-6-fluorophenyl)-5-methyl-6,7-dihydro-1H-1,4-diazepine-2,3-dicarbonitrile
- Molecular formula
- C14H10ClFN4
- Molecular weight
- 288.71
Names & synonyms
7-(2-chloro-6-fluorophenyl)-5-methyl-6,7-dihydro-1H-1,4-diazepine-2,3-dicarbonitrile861209-94-1MFCD03787541Bionet2_001258C14H10ClFN4MLS000763840CHEMBL1536992CHEBI:116221DTXSID101327236HMS1367J04HMS2709L04AKOS005086930
Show more names
1H-1,4-Diazepine-2,3-dicarbonitrile, 7-(2-chloro-6-fluorophenyl)-6,7-dihydro-5-methyl-
SMR0003364742W-0204Q271990157-(2-chloro-6-fluoro-phenyl)-5-methyl-6,7-dihydro-1H-1,4-diazepine-2,3-dicarbonitrile
Database identifiers
- CAS
861209-94-1- PubChem CID
- 3586809
- DTXSID
DTXSID101327236- ChEMBL
CHEMBL1536992- ChEBI
CHEBI:116221
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 72 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 550
Experimental & physicochemical properties
Solubility6.9 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Boiling point
- 345 · 345.0±42.0 °C(Predicted)
- Density
- 1.34 · 1.34±0.1 g/cm3(Predicted)
- pka
- 4.81 · 4.81±0.60(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
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
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Additional notes
DefinitionChEBI: 7-(2-chloro-6-fluorophenyl)-5-methyl-6,7-dihydro-1H-1,4-diazepine-2,3-dicarbonitrile is a diazepine.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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