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
    3.2991   -0.5082   -0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1062   -0.3412   -0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6937   -0.1196   -0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2431    1.0713    0.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1325    1.2956    0.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9994    0.3133    0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5620   -0.8635   -0.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2037   -1.0875   -0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3524   -0.6531   -0.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9362    1.8033    0.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5294    2.2123    0.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0715    0.5014    0.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2816   -1.5913   -0.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1493   -2.0329   -0.9023 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