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
   -3.4869    0.2404    0.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6524   -0.5884   -0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2147   -0.3490   -0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6128    0.7580    0.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7675    0.9500    0.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5936    0.0409   -0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900   -1.0714   -0.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3743   -1.2620   -0.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0346    0.2485   -0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7629   -0.5946   -0.8786 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6737    1.3507    0.2395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1761    1.1424    1.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5696    0.0494    0.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0935   -1.4858   -0.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2043    1.5104    0.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2437    1.8191    0.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6086   -1.8191   -1.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8695   -2.1327   -1.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5797    1.1931    0.6752 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