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
    3.4640    0.5505    0.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7136   -0.1946   -0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2566   -0.1592   -0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5283   -0.9789   -0.9976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8475   -0.9686   -1.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5860   -0.1553   -0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8785    0.6576    0.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5134    0.6518    0.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0520   -0.1519   -0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6719   -0.8966   -0.9971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7831    0.6650    0.6268 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0543    1.2473    1.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5469    0.4855    0.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2011   -0.8749   -0.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1077   -1.6169   -1.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3961   -1.6094   -1.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4484    1.3062    1.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0554    1.2955    1.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7777    0.7471    0.4828 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