Basic information
- CAS
4213-30-3- Standard SMILES
N#CC(C#N)=Cc1ccc(N(CCCl)CCCl)cc1- InChIKey
GSEISJCBWGWLDH-UHFFFAOYSA-N- Molecular formula
- C14H13Cl2N3
- Average molar mass
- 294.2 g/mol
- Monoisotopic mass
- 293.0486528
Names & identifiers
- Preferred name
- Malononitrile, p-(bis(2-chloroethyl)amino)benzylidene
- IUPAC
- 2-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]propanedinitrile
- English name
- 4-[Bis(2-chloroethyl)amino]benzylidenemalononitrile
- Molecular weight
- 0
Names & synonyms
Malononitrile mustard4213-30-3NSC-48841AI3-50194MALONONITRILE, p-(BIS(2-CHLOROETHYL)AMINO)BENZYLIDENEMalononitrile, (p-(bis(2-chloroethyl)amino)benzylidene)-J98WA78ELKDTXSID70194965Propanedinitrile, ((4-(bis(2-chloroethyl)amino)phenyl)methylene)-Propanedinitrile, [[4-[bis(2-chloroethyl)amino]phenyl]methylene]-Malononitrile, p-[bis(2-chloroethyl)amino]benzylideneMalononitrile, (p-[bis(2-chloroethyl)amino]benzylidene)-
Show more names
RefChem:1088777DTXCID10117456UM 951p-Bis(2-chloroethyl)aminobenzilidine malononitrilep-(Bis-(beta-chloroethyl)-amino)benzylidene malononitrile4-[Bis(2-chloroethyl)amino]benzylidenemalononitrileBRN 2987923CHEMBL169232
Database identifiers
- CAS
4213-30-3- PubChem CID
- 20187
- DTXSID
DTXSID70194965- ChEMBL
CHEMBL169232- UNII
- J98WA78ELK
- Nikkaji
- J53.674A
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 50.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 369
Physicochemical properties
- Boiling point
- 447.41 °C · 447.41°C (rough estimate)
- Density
- 1.2772 · 1.2772 (rough estimate)
- refractive index
- 1.63 · 1.6300 (estimate)
- FDA UNII
- 98 WA78ELK · J98WA78ELK
- Toxicity
- 10 mg/kg · LDLo ivn-dog: 10 mg/kg CCSUBJ 2,201,65
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
- Toxicity
- LDLo ivn-dog: 10 mg/kg CCSUBJ 2,201,65
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…