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
    3.3086   -0.4924   -0.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1029   -0.3049   -0.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6878   -0.0953   -0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1302    0.1224    1.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2297    0.3167    1.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0464    0.3022    0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407    0.0797   -1.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0837   -0.1188   -1.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3500   -0.6721   -0.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    0.1336    2.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7022    0.4905    2.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1113    0.4614    0.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0705    0.0638   -1.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3350   -0.2868   -2.1451 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