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
    3.3461    0.8617   -0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6802   -0.1148    0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2326   -0.1475    0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6014   -1.2445    0.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7449   -1.3256    0.8781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5097   -0.2954    0.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9426    0.7986   -0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4352    0.8648   -0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9749   -0.3615    0.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5188   -1.3476    1.0174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7718    0.6410   -0.0114 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8299    1.7015   -0.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4255    0.8827   -0.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2375   -0.9430    0.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2454   -2.0453    1.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2273   -2.1842    1.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5505    1.6191   -0.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8614    1.7431   -0.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6549    0.8970    0.4460 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