Monomers
Phenylacetylene
Identifiers
IUPAC name
ethynylbenzene
InchI
InChI=1S/C8H6/c1-2-8-6-4-3-5-7-8/h1,3-7H
InchI Key
UEXCJVNBTNXOEH-UHFFFAOYSA-N
SMILES
C#Cc1ccccc1
Canonical SMILES
C#CC1=CC=CC=C1
Isomeric SMILES
C#CC1=CC=CC=C1
Resources
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C8H6
Heavy Atom Count
8
Molecular Weight
102.136
Exact Molecular Weight
102.047
Valence Electrons
38
Radical Electrons
0
tPSA
0.0
MolLogP
1.6679
H Bond Acceptors
0
H Bond Donors
0
Aliphatic Carbocycles
0
Aromatic Carbocycles
1
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
0
Aromatic Rings
1
MOL File
RDKit 3D
14 14 0 0 0 0 0 0 0 0999 V2000
3.1732 -0.3172 1.1336 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0258 -0.1992 0.7350 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6785 -0.0701 0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2706 0.6874 0.9088 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5675 0.8286 0.4606 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9398 0.1938 -0.6944 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0192 -0.5805 -1.4006 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2674 -0.6928 -0.9138 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1691 -0.4086 1.4866 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0554 1.1764 1.8185 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2635 1.4480 1.0463 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9479 0.2847 -1.0714 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3597 -1.0608 -2.3046 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9987 -1.2898 -1.4472 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 3 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 3 1 0
1 9 1 0
4 10 1 0
5 11 1 0
6 12 1 0
7 13 1 0
8 14 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers