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
    3.4875   -0.1974   -0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6265    0.2965    0.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2066    0.1380    0.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6776   -0.5435   -0.7135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7030   -0.6573   -0.8189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5457   -0.1095    0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0051    0.5714    1.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3517    0.6987    1.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9890   -0.2470   -0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4717   -0.8593   -0.9877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8222    0.3093    0.9365 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2022   -0.7418   -1.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5633   -0.0537   -0.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9621    0.8547    1.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2970   -0.9990   -1.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1261   -1.1936   -1.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6583    1.0160    1.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7366    1.2364    2.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7900    0.4813    0.6288 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