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
2.3754 0.6932 -2.2899 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3490 0.4977 -1.4814 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3165 0.2802 -0.6775 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2895 -1.0385 -0.5748 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0257 -1.3721 0.4730 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3218 -0.5409 1.5761 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7338 0.7573 1.4390 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0089 1.1072 0.4032 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2414 0.8402 -2.9817 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0393 -1.6657 -1.4490 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4414 -2.3880 0.5924 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8851 -0.7930 2.4188 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9928 1.4886 2.2684 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4384 2.1336 0.2833 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