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
    2.3395   -0.8572   -2.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5037   -0.5614   -1.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5102   -0.1916   -0.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6371    0.5016   -0.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5972    0.8620    0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    0.5269    1.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2973   -0.1644    1.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6439   -0.5102    0.8476 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0576   -1.1279   -3.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7469    0.7546   -1.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4890    1.4131   -0.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1953    0.8181    2.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2023   -0.4078    2.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5389   -1.0560    1.1384 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