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
2.9579 -0.6569 1.4749 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8936 -0.4227 0.9569 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6355 -0.1543 0.3199 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0879 1.1113 0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1183 1.4048 -0.2592 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8369 0.4304 -0.9168 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2933 -0.8355 -0.9411 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0864 -1.1357 -0.3413 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8994 -0.8809 1.9397 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6652 1.8676 0.8634 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5364 2.4218 -0.2291 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7981 0.6487 -1.3999 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8161 -1.6560 -1.4486 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3458 -2.1426 -0.3608 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