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1,3-Diethynylbenzene

CAT: 0024-sc-222968ASize: 5 gDry Ice: NoHazardous: No
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CAT#:0024-sc-222968ASize:5 g
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CAS Number
1785-61-1

Chemical Information

Benzene, 1,3-diethynyl-
CAS Number1785-61-1
PubChem CID123130
IUPAC Name1,3-diethynylbenzene
Molecular FormulaC10H6
Molecular Weight126.15
XLogP2.8
Topological Polar Surface Area0
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count2
Heavy Atom Count10
Formal Charge0
Complexity173
SMILES
C#CC1=CC(=CC=C1)C#C
InChI
InChI=1S/C10H6/c1-3-9-6-5-7-10(4-2)8-9/h1-2,5-8H
InChIKey
PNXLPYYXCOXPBM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Benzene, 1,3-diethynyl-
CAS: 1785-61-1
CID: 123130
Formula: C10H6
MW: 126.15
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight126.15
XLogP32.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count2
Exact Mass126.0469501914
Monoisotopic Mass126.0469501914
Topological Polar Surface Area0 Ų
Heavy Atom Count10
Formal Charge0
Complexity173
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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