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
    3.5385   -0.0147    0.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6488    0.6029   -0.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2237    0.2928   -0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3233    1.0022   -1.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0267    0.7357   -1.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5718   -0.2524   -0.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6960   -0.9588    0.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6719   -0.6854    0.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9984   -0.5386   -0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3964   -1.4498    0.5662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9414    0.1231   -0.9573 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2977   -0.8110    1.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5874    0.2540    0.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9797    1.4089   -0.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7410    1.7769   -1.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7295    1.2807   -1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0897   -1.7429    1.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3469   -1.2627    1.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9088    0.2391   -0.6904 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