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
    3.4364    0.6626    0.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6473   -0.3607    0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2177   -0.2820    0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5692    0.9316    0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8243    0.9695   -0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5826   -0.1690   -0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9305   -1.3824   -0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4501   -1.4193   -0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0501   -0.1139   -0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7144   -1.1620   -0.4210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7188    1.0994   -0.2604 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5271    0.5352    0.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1410    1.6971    0.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1176   -1.3571    0.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1324    1.8456    0.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3269    1.9118    0.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4862   -2.3023   -0.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9754   -2.3571   -0.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5805    1.2532   -0.7904 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