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
1.5295 -2.2071 2.0544 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9943 -1.4569 1.3006 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3567 -0.5213 0.3645 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9276 -0.0339 -0.7550 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2833 0.9455 -1.6058 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9374 1.3440 -1.1876 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5959 0.9110 -0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9268 -0.0440 0.7069 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0310 -2.8928 2.7286 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9192 -0.4105 -1.0550 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7771 1.2707 -2.4584 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4494 2.1750 -1.8014 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5557 1.3167 0.1898 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3533 -0.3964 1.6017 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