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167319-26-8 | Benzene, 1-ethynyl-2,5-dihexyl-4-iodo-
CAS No: 167319-26-8 Catalog No: AG001XAG MDL No:
Product Description
Catalog Number:
AG001XAG
Chemical Name:
Benzene, 1-ethynyl-2,5-dihexyl-4-iodo-
CAS Number:
167319-26-8
Molecular Formula:
C20H29I
Molecular Weight:
396.3487
IUPAC Name:
1-ethynyl-2,5-dihexyl-4-iodobenzene
InChI:
InChI=1S/C20H29I/c1-4-7-9-11-13-18-16-20(21)19(15-17(18)6-3)14-12-10-8-5-2/h3,15-16H,4-5,7-14H2,1-2H3
InChI Key:
KLDCJUAUOVAFBI-UHFFFAOYSA-N
SMILES:
CCCCCCc1cc(C#C)c(cc1I)CCCCCC
Properties
Complexity:
300
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
396.131g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
0
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
396.356g/mol
Monoisotopic Mass:
396.131g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
0A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
8.7
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