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
2.3937 -2.3538 0.4324 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5386 -1.5072 0.2877 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5196 -0.5114 0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1811 0.3947 1.0896 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7905 1.3503 0.9154 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4782 1.4506 -0.2707 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1581 0.5618 -1.2723 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1836 -0.3921 -1.0889 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1464 -3.0854 0.5745 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7268 0.3188 2.0372 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0439 2.0466 1.6948 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2591 2.2175 -0.4130 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6848 0.6223 -2.2107 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0919 -1.1126 -1.8689 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