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
2.0412 2.6223 -0.5663 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3024 1.4758 -0.2783 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5900 0.3479 -0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7492 0.3885 -0.4144 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7995 -0.4002 -0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3588 -1.4564 0.8056 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0661 -1.5249 1.2061 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9729 -0.6577 0.8367 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6538 3.5525 -0.7847 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9106 1.2490 -1.1463 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7967 -0.3618 -0.3511 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0784 -2.1597 1.1513 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2131 -2.3829 1.8573 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9859 -0.6926 1.1711 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