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
2.4846 -0.9735 -1.9209 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6831 -0.6480 -1.3886 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4408 -0.1473 -0.5326 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7847 0.6262 0.5847 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2187 0.9659 1.4983 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5080 0.5451 1.2974 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7500 -0.1821 0.1943 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8114 -0.5474 -0.7367 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2133 -1.2801 -2.4223 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7747 0.9987 0.6828 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0855 1.5532 2.3083 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2939 0.8015 2.0513 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7764 -0.5555 -0.0389 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1084 -1.1566 -1.5772 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