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
    2.1987    2.5785   -0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3762    1.6267   -0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4381    0.5786   -0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3281   -0.2352    1.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5236   -1.3095    1.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3431   -1.6282    0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2534   -0.8283   -1.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3945    0.2664   -1.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8992    3.4077   -0.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9882    0.0170    1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5352   -1.8592    2.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9961   -2.4859    0.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8638   -1.0365   -1.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3187    0.9079   -1.9866 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