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888948-84-3 | Benzene, 1,4-heptadiynyl-
CAS No: 888948-84-3 Catalog No: AG0049OG MDL No:
Product Description
Catalog Number:
AG0049OG
Chemical Name:
Benzene, 1,4-heptadiynyl-
CAS Number:
888948-84-3
Molecular Formula:
C13H12
Molecular Weight:
168.2344
IUPAC Name:
hepta-1,4-diynylbenzene
InChI:
InChI=1S/C13H12/c1-2-3-4-5-7-10-13-11-8-6-9-12-13/h6,8-9,11-12H,2,5H2,1H3
InChI Key:
PLHJJXHHOOAKQB-UHFFFAOYSA-N
SMILES:
CCC#CCC#Cc1ccccc1
Properties
Complexity:
253
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
168.094g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
0
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
168.239g/mol
Monoisotopic Mass:
168.094g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
0A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8
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