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
   -3.4596   -0.5314    0.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6521    0.4176   -0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1903    0.2911   -0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5901   -0.8732    0.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7964   -0.9444    0.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5728    0.1123   -0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9445    1.2621   -0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4216    1.3428   -0.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0268    0.0083   -0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7546    0.9479   -0.4258 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6409   -1.1656    0.3551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1645   -1.5081    0.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5379   -0.3365    0.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0765    1.3762   -0.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1675   -1.7476    0.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2596   -1.8778    0.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5294    2.1111   -0.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8722    2.2933   -0.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6074   -1.1781    0.6650 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