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
1.1978 -0.8210 -2.9137 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6547 -0.5429 -1.9229 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1301 -0.2705 -0.9244 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0468 0.4591 0.2298 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4761 0.6273 1.2391 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6791 0.5330 2.0492 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5950 -0.1304 0.9656 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0790 -0.3671 -0.1426 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7710 -1.1232 -3.9280 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9593 0.6983 -0.2608 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2488 1.1750 2.1398 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7599 0.7635 2.9708 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5148 -0.2459 1.4957 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8569 -0.7552 -0.9978 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