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
1.8059 1.3418 2.4512 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1688 0.8734 1.5659 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3736 0.3072 0.5038 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3112 -1.0674 0.4138 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4345 -1.6356 -0.5974 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1020 -0.8584 -1.4966 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0387 0.5199 -1.4047 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3085 1.1090 -0.4151 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3802 1.7858 3.2751 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8274 -1.7465 1.1059 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5168 -2.7217 -0.7131 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6978 -1.2462 -2.3060 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5657 1.1585 -2.1150 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2030 2.1802 -0.2680 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