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
   -3.4377   -0.7190    0.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6286   -0.2825   -0.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2150   -0.1070   -0.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5828   -0.3801    0.9866 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7756   -0.1985    1.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5643    0.2670    0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9391    0.5412   -1.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4072    0.3638   -1.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0026    0.4549    0.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7006    0.8774   -0.6683 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    0.1807    1.4851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5116   -0.8407    0.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1195   -0.9806    1.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0495   -0.0457   -1.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1520   -0.7511    1.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -0.4087    2.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5343    0.9049   -1.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8871    0.5842   -2.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5463    0.5400    1.7390 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