Monomers

4-Vinylbenzoic acid

Identifiers

IUPAC name
4-ethenylbenzoic acid
InchI
InChI=1S/C9H8O2/c1-2-7-3-5-8(6-4-7)9(10)11/h2-6H,1H2,(H,10,11)
InchI Key
IRQWEODKXLDORP-UHFFFAOYSA-N
SMILES
C=Cc1ccc(cc1)C(=O)O
Canonical SMILES
C=CC1=CC=C(C=C1)C(=O)O
Isomeric SMILES
C=CC1=CC=C(C=C1)C(=O)O
Resources
cid=

Structures

2D Structure
3D Structure

Molecular Formula and Computed Descriptors

Molecular Formula
C9H8O2
Heavy Atom Count
11
Molecular Weight
148.161
Exact Molecular Weight
148.0524
Valence Electrons
56
Radical Electrons
0
tPSA
37.3
MolLogP
2.0278
H Bond Acceptors
1
H Bond Donors
1
Aliphatic Carbocycles
0
Aromatic Carbocycles
1
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
0
Aromatic Rings
1

MOL File


     RDKit          3D

 19 19  0  0  0  0  0  0  0  0999 V2000
   -3.4482    0.2375    0.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6550    0.0165   -0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2219    0.0134   -0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6321    0.2366    1.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7688    0.2126    1.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5579   -0.0193    0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9246   -0.2422   -1.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4415   -0.2284   -1.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0103   -0.0377    0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5661    0.1665    1.2140 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8188   -0.2746   -0.9916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5489    0.2426    0.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1265    0.4273    1.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0691   -0.1666   -1.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1816    0.4267    1.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2503    0.3895    2.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5708   -0.4284   -2.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9149   -0.4045   -2.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7723   -0.5676   -0.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  6  9  1  0
  9 10  2  0
  9 11  1  0
  8  3  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  4 15  1  0
  5 16  1  0
  7 17  1  0
  8 18  1  0
 11 19  1  0
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers