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
    3.4585    0.5111    0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5755    0.5224   -0.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1736    0.2449   -0.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2452    0.2648   -1.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0741    0.0026   -1.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5642   -0.2881    0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6400   -0.3043    1.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7078   -0.0419    0.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9779   -0.5586    0.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7724   -0.5298   -0.7201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4978   -0.8525    1.4952 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5132    0.7208    0.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2162    0.3021    1.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8959    0.7467   -1.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6250    0.4920   -2.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7754    0.0232   -2.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0132   -0.5342    2.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3677   -0.0777    1.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4636   -0.6435    1.7658 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