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
2.5722 1.9637 -1.1492 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5475 1.1980 -0.7205 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5161 0.4457 -0.2746 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6917 0.9601 0.2222 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6857 0.1605 0.6998 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5064 -1.1975 0.6985 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3469 -1.7585 0.2293 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6236 -0.9403 -0.2455 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2909 2.4984 -1.4313 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7533 2.0317 0.1632 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6017 0.6315 1.0664 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2883 -1.7970 1.0881 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2523 -2.8254 0.2608 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5761 -1.3710 -0.6074 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