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
3.3249 0.3183 -0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1305 0.1531 -0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7275 -0.0161 0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1071 -1.1132 0.5614 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2984 -1.1946 0.6577 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0613 -0.1320 0.2246 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4434 0.9793 -0.2908 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0722 1.0586 -0.3852 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4141 0.4772 -0.3047 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7156 -1.9296 0.9206 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7181 -2.1114 1.0589 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1451 -0.2328 0.3444 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0968 1.8046 -0.6082 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4156 1.9386 -0.7847 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