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1785-61-1 | Benzene, 1,3-diethynyl-
CAS No: 1785-61-1 Catalog No: AG002646 MDL No:MFCD00041686
Product Description
Catalog Number:
AG002646
Chemical Name:
Benzene, 1,3-diethynyl-
CAS Number:
1785-61-1
Molecular Formula:
C10H6
Molecular Weight:
126.1546
MDL Number:
MFCD00041686
IUPAC Name:
1,3-diethynylbenzene
InChI:
InChI=1S/C10H6/c1-3-9-6-5-7-10(4-2)8-9/h1-2,5-8H
InChI Key:
PNXLPYYXCOXPBM-UHFFFAOYSA-N
SMILES:
C#Cc1cccc(c1)C#C
Properties
Complexity:
173
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
126.047g/mol
Formal Charge:
0
Heavy Atom Count:
10
Hydrogen Bond Acceptor Count:
0
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
126.158g/mol
Monoisotopic Mass:
126.047g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
0A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
Literature
| Title | Journal |
|---|---|
| A hetero-stranded double helix composed of m-diethynylbenzene-based complementary molecular strands stabilized by amidinium-carboxylate salt bridges. | Chemical communications (Cambridge, England) 20101221 |
| A two stage click-based library of protein tyrosine phosphatase inhibitors. | Bioorganic & medicinal chemistry 20070101 |
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