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
   -3.4577    0.5309    0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6109   -0.3702   -0.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1679   -0.2750   -0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5972    0.7819    0.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7665    0.8640    0.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5477   -0.1423    0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9745   -1.2155   -0.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3922   -1.3102   -0.6734 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0093   -0.0362    0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7610   -0.9451   -0.1929 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5767    1.0488    0.9257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1899    1.4299    0.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5327    0.3810    0.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0303   -1.2344   -0.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1976    1.6006    0.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2236    1.7254    1.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6181   -1.9875   -0.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8550   -2.1385   -1.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5540    1.2924    0.8322 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