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
2.5174 2.2737 0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6421 1.4271 -0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5268 0.3799 -0.2086 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7663 -0.9236 -0.2052 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2928 -1.8197 -0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5534 -1.3484 0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7942 -0.0036 0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7514 0.9196 -0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2222 2.9481 0.1894 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7717 -1.3036 -0.3725 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0252 -2.8575 -0.0233 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3858 -2.0621 0.3449 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7774 0.3856 0.2457 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8662 1.9847 -0.1503 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