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
3.0736 0.6164 1.2501 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9756 0.4115 0.7918 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6655 0.1518 0.2653 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2513 -1.1515 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9980 -1.4154 -0.5065 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8805 -0.3920 -0.7611 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5067 0.9113 -0.5084 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2460 1.1508 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0527 0.7868 1.6591 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9549 -1.9515 0.2012 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3356 -2.4156 -0.7201 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8732 -0.5672 -1.1583 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2156 1.6988 -0.7158 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0820 2.1659 0.2085 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