Basic information
- CAS
2899-02-7- Standard SMILES
O=C(N(Cl)c1c(Cl)cc(Cl)cc1Cl)N(Cl)c1c(Cl)cc(Cl)cc1Cl- InChIKey
PQPYGYHIBMHXPC-UHFFFAOYSA-N- Molecular formula
- C13H4Cl8N2O
- Average molar mass
- 487.8 g/mol
- Monoisotopic mass
- 483.783184
Overview
a putative contaminant of sulfur mustard; structure in first source
Names & identifiers
- Preferred name
- N,N'-dichlorobis(2,4,6-trichlorophenyl)urea
- IUPAC
- 1,3-dichloro-1,3-bis(2,4,6-trichlorophenyl)urea
- English name
- 1,3-Dichloro-1,3-bis(2,4,6-trichlorophenyl)urea
- Molecular formula
- C13H4Cl8N2O
- Molecular weight
- 487.81
Names & synonyms
n,n'-dichlorobis(2,4,6-trichlorophenyl)ureaCC-2 cpdRefChem:9012822899-02-7CC 2Urea, N,N'-dichloro-N,N'-bis(2,4,6-trichlorophenyl)-1,3-dichloro-1,3-bis(2,4,6-trichlorophenyl)ureaDTXSID4062690SCHEMBL20503204PQPYGYHIBMHXPC-UHFFFAOYSA-NNSC56765NSC 56765
Show more names
1,3-Bis(2,4,6-trichlorophenyl)-1,3-dichlorourea
NSC-56765Carbanilide,N',2,2',4,4',6,6'-octachloro-N,N'-dichloro-bis(2,4,6-trichlorophenyl) ureaCarbanilide, N,N',2,2',4,4',6,6'-octachloro-N,N'-Dichloro-N,N'-bis(2,4,6-trichlorophenyl)ureaUrea,N'-dichloro-N,N'-bis(2,4,6-trichlorophenyl)-
Database identifiers
- CAS
2899-02-7- PubChem CID
- 76176
- DTXSID
DTXSID4062690- Nikkaji
- J421.641E
Properties
Computed structural properties
- XLogP
- 7.9
- Topological polar surface area
- 23.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 396
Physicochemical properties
- Melting point
- 175 °C · 175 °C (decomp)
- Boiling point
- 535 · 535.0±60.0 °C(Predicted)
- Density
- 1.7281 · 1.7281 (rough estimate)
- refractive index
- 1.594 · 1.5940 (estimate)
- pka
- -3.67 · -3.67±0.50(Predicted)
- EPA Substance Registry System
- Urea, N,N'-dichloro-N,N'-bis(2,4,6-trichlorophenyl)- (2899-02-7)
- TSCA
- TSCA listed
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
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationUrea, N,N'-dichloro-N,N'-bis(2,4,6-trichlorophenyl)-: INACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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