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
1.3818 -0.7175 2.8292 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9736 -0.5229 1.9226 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3206 -0.2115 0.5312 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2619 1.0541 0.5153 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8971 1.3696 -0.7578 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8790 0.4936 -1.7295 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3139 -0.7462 -1.7007 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3159 -1.0516 -0.4427 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8505 -0.9470 3.8952 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2608 1.7252 1.2786 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3831 2.3091 -0.7883 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3453 0.7630 -2.7500 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2989 -1.4796 -2.4393 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7976 -2.0381 -0.3638 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