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
   -3.5398   -0.3316   -0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6167    0.5903   -0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1884    0.3169   -0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7082   -0.9599    0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6513   -1.2427    0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5193   -0.2038   -0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0630    1.0844   -0.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2768    1.3369   -0.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9724   -0.4426   -0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4575   -1.5838    0.0574 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8628    0.6085   -0.2532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5917   -0.0616   -0.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3284   -1.3817    0.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9435    1.6305   -0.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3528   -1.8104    0.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0192   -2.2680    0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7725    1.8909   -0.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6411    2.3397   -0.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8690    0.4879   -0.3078 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