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
    2.1576    0.2717    2.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3737    0.1667    1.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4580    0.0658    0.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2763   -1.1322   -0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5993   -1.2742   -1.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3353   -0.1674   -1.5962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1579    1.0377   -0.9446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2678    1.1556    0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8222    0.3497    3.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8426   -1.9856    0.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7167   -2.2295   -1.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0317   -0.2475   -2.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7040    1.9027   -1.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1177    2.0865    0.6365 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