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
3.2676 -0.8221 -0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1015 -0.5083 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7120 -0.1502 0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1450 0.6095 1.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1984 0.9353 1.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0150 0.4905 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4639 -0.2761 -1.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1292 -0.5914 -0.9959 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2970 -1.1098 -0.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8078 0.9488 1.8073 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6204 1.5363 1.8153 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0833 0.7377 -0.0104 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1364 -0.6084 -1.7876 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3155 -1.1918 -1.7802 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