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
2.1576 0.2717 2.5803 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3737 0.1667 1.6318 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4580 0.0658 0.5457 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2763 -1.1322 -0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5993 -1.2742 -1.1643 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3353 -0.1674 -1.5962 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1579 1.0377 -0.9446 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2678 1.1556 0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8222 0.3497 3.4032 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8426 -1.9856 0.2247 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7167 -2.2295 -1.6560 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0317 -0.2475 -2.4235 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7040 1.9027 -1.2482 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1177 2.0865 0.6365 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