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Home> Encyclopedia > Hot Product Listed 2   > 2,5-Cyclohexadiene-1,4-dione,2,5-bis[bis(2-chloroethyl)amino]-
72989-11-8 structure

2,5-Cyclohexadiene-1,4-dione,2,5-bis[bis(2-chloroethyl)amino]-

CAS No.:72989-11-8
Molecular Weight:518.654
Molecular Formula:C10H11BRN2O5 (isomer)
Names and Identifiers
Synonyms

1,4-benzoquinone-2,5-dimustard 2,5-bis[bis(2-chloroethyl)amino]-1,4-benzoquinone AC1L4122 AKOS003613501 Benzoquinone dimustard DTXSID30165737 nsc260637 p-Benzoquinone,2,5-bis[bis(2-chloroethyl)amino]- (6CI,7CI,8CI) ZINC1558099

Inchi
InChI=1S/C31H38N2O5/c1-6-20-12-19-16-31(30(34)38-5)28-22(9-10-33(17-19)29(20)31)23-15-26(36-3)21(14-24(23)32-28)11-18-7-8-25(35-2)27(13-18)37-4/h7-8,13-15,19-20,29,32H,6,9-12,16-17H2,1-5H3/t19-,20+,29?,31?/m0/s1
InChkey
PGUICKQMIHGVFS-OLMQRSAJSA-N
Canonical Smiles
CCC1CC2CC3(C1N(C2)CCC4=C3NC5=CC(=C(C=C45)OC)CC6=CC(=C(C=C6)OC)OC)C(=O)OC
Properties
Density
1.67
Boiling Point
429.1°C at 760 mmHg
Refractive Index
1.632
Flash Point
161.343ºC
Computational chemical data
  • Molecular Weight:518.654g/mol
  • Molecular Formula:C10H11BRN2O5
  • Compound Is Canonicalized:True
  • Exact Mass:518.278
  • Monoisotopic Mass:518.278
  • Complexity:856
  • Rotatable Bond Count:8
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:6
  • Heavy Atom Count:38
  • Defined Atom Stereocenter Count:2
  • Undefined Atom Stereocenter Count:2
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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