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
   -3.3406    1.0901   -0.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4059    0.3409   -1.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0969    0.0959   -0.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6913    0.6325    0.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5803    0.3638    1.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4754   -0.4447    0.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0790   -0.9849   -0.7577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1821   -0.7122   -1.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8032   -0.7342    0.9754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5846   -1.4731    0.3408 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2543   -0.2181    2.1794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1463    1.5642    0.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2867    1.2344   -1.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6266   -0.1282   -2.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3602    1.2710    1.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8711    0.7879    2.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7555   -1.6312   -1.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4972   -1.1446   -2.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2304    0.0906    2.3048 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