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
3.1521 -0.8483 0.9263 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0193 -0.5372 0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6804 -0.1945 0.1904 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1516 -1.1020 -0.4349 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4483 -0.7451 -0.8086 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9208 0.5276 -0.5571 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1027 1.4331 0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1761 1.0737 0.4283 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1347 -1.1075 1.2288 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2159 -2.1038 -0.6346 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1127 -1.4274 -1.2936 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9444 0.7999 -0.8552 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5130 2.4223 0.2414 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8151 1.8094 0.9217 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