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
2.0737 -2.1620 1.5241 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3491 -1.4269 0.9761 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4481 -0.4880 0.3052 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3323 -0.8541 -0.7619 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1921 0.0647 -1.3748 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2835 1.3617 -0.9280 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4991 1.7207 0.1411 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3506 0.8181 0.7481 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7448 -2.8668 2.0303 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2912 -1.8570 -1.1331 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8117 -0.2308 -2.2298 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9640 2.0842 -1.4028 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5783 2.7394 0.5022 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9861 1.0970 1.6031 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