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
3.0053 -1.3745 0.6954 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9348 -0.8917 0.4386 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6496 -0.2887 0.1413 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5227 -1.0182 0.2243 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7662 -0.4858 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8455 0.8467 -0.4256 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6947 1.6045 -0.5187 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5321 1.0341 -0.2366 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9714 -1.7967 0.9406 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4083 -2.0616 0.5246 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6602 -1.1132 0.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8233 1.2676 -0.6410 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8041 2.6387 -0.8157 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4319 1.6388 -0.3125 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