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
   -3.5114   -0.2000    0.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5935    0.6558    0.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1913    0.2940    0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6842   -0.9533    0.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6717   -1.2281    0.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5507   -0.2470   -0.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0482    1.0190   -0.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3078    1.2760   -0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9779   -0.5153   -0.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4786   -1.6519   -0.3236 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8215    0.5094   -0.8932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5250    0.1176    0.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2687   -1.2231    0.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9211    1.6875    0.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3388   -1.7533    0.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0702   -2.2167    0.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7047    1.8155   -0.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6963    2.2862   -0.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7146    0.3277   -1.3765 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