Basic information
- CAS
15482-81-2- Standard SMILES
O=C1C=C(N(CCCl)CCCl)C(=O)C=C1N(CCCl)CCCl- InChIKey
ZYPXOVBSTMWXQK-UHFFFAOYSA-N- Molecular formula
- C14H18Cl4N2O2
- Average molar mass
- 388.1 g/mol
- Monoisotopic mass
- 386.012239
Overview
structure given in first source
Names & identifiers
- Preferred name
- 1,4-Benzoquinone-2,5-dimustard
- IUPAC
- 2,5-bis[bis(2-chloroethyl)amino]cyclohexa-2,5-diene-1,4-dione
- English name
- 1,4-benzoquinone-2,5-dimustard
- Molecular formula
- C14H18Cl4N2O2
- Molecular weight
- 388.12
Names & synonyms
1,4-Benzoquinone-2,5-dimustard15482-81-21,4-BqdmDTXSID30165737RefChem:73106DTXCID80882282,5-bis[bis(2-chloroethyl)amino]cyclohexa-2,5-diene-1,4-dioneNSC260637NSC 260637NSC-2606372,5-Cyclohexadiene-1,4-dione, 2,5-bis(bis(2-chloroethyl)amino)-2,5-Cyclohexadiene-1,4-dione, 2,5-bis[bis(2-chloroethyl)amino]-
Database identifiers
- CAS
15482-81-2- PubChem CID
- 99666
- DTXSID
DTXSID30165737- Nikkaji
- J426.149F
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 40.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 10
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 412
Physicochemical properties
- Melting point
- 132 · 132-133 °C
- Boiling point
- 496 · 496.0±45.0 °C(Predicted)
- Density
- 1.38 · 1.38±0.1 g/cm3(Predicted)
- pka
- -1.57 · -1.57±0.20(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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