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
1.3573 -0.3020 3.1001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8791 -0.1936 1.9653 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2997 -0.0646 0.6536 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0769 0.0254 -0.4799 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5295 0.1495 -1.7331 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8331 0.1890 -1.9053 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6293 0.1004 -0.7859 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0750 -0.0236 0.4664 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7559 -0.4103 4.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1557 -0.0084 -0.3208 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1529 0.2189 -2.6097 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2893 0.2872 -2.8948 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6989 0.1274 -0.8749 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6816 -0.0954 1.3742 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