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
0.8635 -0.9538 3.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5464 -0.6105 1.9881 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1752 -0.1936 0.6442 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9470 -0.5338 -0.4394 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6228 -0.1606 -1.7312 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5341 0.5877 -1.9137 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3050 0.9285 -0.8326 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9544 0.5387 0.4586 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1489 -1.2580 4.0720 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8369 -1.1156 -0.2430 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2590 -0.4541 -2.5278 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7947 0.8829 -2.9172 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2184 1.5132 -0.9173 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5931 0.8292 1.2950 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