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
1.8191 2.2642 1.7401 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1504 1.4507 1.1114 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3859 0.4866 0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9882 0.5700 0.2925 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7393 -0.3425 -0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1112 -1.3849 -1.0612 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2631 -1.5029 -1.0046 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9891 -0.5717 -0.2928 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4077 2.9676 2.2685 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4483 1.3979 0.8146 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8084 -0.2557 -0.4564 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7137 -2.0959 -1.6095 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7336 -2.3366 -1.5295 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0602 -0.6469 -0.2372 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