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114464-05-0 | Benzene, 1,1'-[2,4-hexadiyne-1,6-diylbis(oxy)]bis[2,6-dichloro-4-nitro- (9CI)
CAS No: 114464-05-0 Catalog No: AG000EGV MDL No:
Product Description
Catalog Number:
AG000EGV
Chemical Name:
Benzene, 1,1'-[2,4-hexadiyne-1,6-diylbis(oxy)]bis[2,6-dichloro-4-nitro- (9CI)
CAS Number:
114464-05-0
Molecular Formula:
C18H8Cl4N2O6
Molecular Weight:
490.0779
IUPAC Name:
1,3-dichloro-2-[6-(2,6-dichloro-4-nitrophenoxy)hexa-2,4-diynoxy]-5-nitrobenzene
InChI:
InChI=1S/C18H8Cl4N2O6/c19-13-7-11(23(25)26)8-14(20)17(13)29-5-3-1-2-4-6-30-18-15(21)9-12(24(27)28)10-16(18)22/h7-10H,5-6H2
InChI Key:
XZLCITFLWDXGQR-UHFFFAOYSA-N
SMILES:
Clc1cc(cc(c1OCC#CC#CCOc1c(Cl)cc(cc1Cl)[N+](=O)[O-])Cl)[N+](=O)[O-]
Properties
Complexity:
673
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
489.911g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
490.07g/mol
Monoisotopic Mass:
487.914g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
110A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.2
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