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
    3.3619   -0.3703    0.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0575   -0.2583    0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7658   -0.1264   -0.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0898    1.1066   -0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2207    1.3658    0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1049    0.2550   -0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4857   -0.9518   -0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1462   -1.2524   -0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5798   -0.4584    0.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8725    1.9275    0.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6329    2.3359    0.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1428    0.4336    0.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2534   -1.7876   -0.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2594   -2.2192   -0.3853 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