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
    3.3249    0.3183   -0.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1305    0.1531   -0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7275   -0.0161    0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1071   -1.1132    0.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2984   -1.1946    0.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0613   -0.1320    0.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4434    0.9793   -0.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0722    1.0586   -0.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4141    0.4772   -0.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7156   -1.9296    0.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7181   -2.1114    1.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1451   -0.2328    0.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0968    1.8046   -0.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4156    1.9386   -0.7847 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