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
3.3443 -0.4213 -0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1470 -0.2744 -0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7135 -0.0811 -0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1519 1.1713 -0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2107 1.3427 -0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0775 0.2709 -0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5098 -0.9863 -0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1356 -1.1650 -0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4058 -0.5677 -0.1154 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8102 2.0347 -0.1381 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6542 2.3326 -0.1003 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1536 0.3837 -0.0172 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1453 -1.8786 0.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3138 -2.1615 -0.0105 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