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
1.5895 0.1156 2.9742 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0127 0.0700 1.9160 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3451 0.0268 0.6464 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7772 -0.7496 0.4437 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4328 -0.8062 -0.7640 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9896 -0.0766 -1.8448 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1300 0.7054 -1.6632 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7802 0.7555 -0.4487 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0989 0.1587 3.9123 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1148 -1.3232 1.3161 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3101 -1.4256 -0.8883 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5072 -0.1152 -2.8152 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5035 1.2904 -2.4919 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6717 1.3740 -0.2926 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