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
3.3627 0.0202 0.1743 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1580 0.0283 0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7108 0.0166 0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0279 1.1658 0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4251 1.1757 0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0671 -0.0201 -0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3398 -1.1660 -0.2535 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0585 -1.1729 -0.1807 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4341 -0.0050 0.2231 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5349 2.0884 0.3594 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9462 2.1087 0.2316 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1432 -0.0382 -0.1706 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8786 -2.0848 -0.4270 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5689 -2.1167 -0.3028 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