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
3.3058 0.3677 0.5799 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1278 0.2405 0.3495 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7220 0.0974 0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0354 0.8441 -0.8331 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3126 0.6975 -1.0645 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0033 -0.2374 -0.3313 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3681 -0.9964 0.5980 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0032 -0.8325 0.8187 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3550 0.4976 0.7850 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5811 1.5791 -1.4087 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8545 1.2939 -1.8067 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0846 -0.3556 -0.5163 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9493 -1.7268 1.1592 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4422 -1.4691 1.5720 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