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
1.9790 -0.3792 2.7273 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2549 -0.2263 1.7424 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4162 -0.0731 0.5938 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9232 -0.1860 -0.7059 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1302 -0.0411 -1.8139 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2041 0.2230 -1.6584 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7472 0.3425 -0.3984 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9355 0.1937 0.6851 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6011 -0.4922 3.5741 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9869 -0.3962 -0.7560 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5706 -0.1373 -2.7896 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8060 0.3327 -2.5605 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8034 0.5512 -0.3126 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3658 0.2881 1.6727 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