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
3.2716 0.8120 -0.1631 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1019 0.5265 -0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7071 0.1815 -0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1980 0.5861 -0.9949 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5364 0.2544 -0.9364 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0344 -0.5069 0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1384 -0.9168 1.0657 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1985 -0.5801 0.9988 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3120 1.0647 -0.2428 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2043 1.1929 -1.8189 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2281 0.5761 -1.6903 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0891 -0.7740 0.1551 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4893 -1.5145 1.8933 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9184 -0.9016 1.7624 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