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
    3.0101   -0.4441    1.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9263   -0.2711    0.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6428   -0.0752    0.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0592    1.1011    0.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2954    1.2985   -0.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8490    0.2606   -0.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1685   -0.9340   -1.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0701   -1.1137   -0.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9641   -0.5858    1.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3893    1.9068    0.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8292    2.2382   -0.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8140    0.3971   -1.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6093   -1.7387   -1.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6219   -2.0398   -0.4833 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