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
    2.2495    1.8538    1.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4185    1.1573    1.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4932    0.4003    0.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0301    0.8320   -0.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9705    0.0874   -1.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3696   -1.1170   -1.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8534   -1.5969    0.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0507   -0.8514    0.8429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9627    2.4465    2.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2916    1.7880   -1.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3415    0.4905   -2.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0934   -1.7131   -1.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2539   -2.5595    0.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4463   -1.2179    1.7985 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