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
   -3.5542    0.2404    0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6106   -0.6509   -0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2159   -0.2970   -0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2617   -1.3133   -0.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0787   -1.0397   -0.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5604    0.2411   -0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6478    1.2518    0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7096    0.9679    0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9975    0.4828    0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4074    1.6430    0.1813 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8877   -0.5479   -0.1720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2839    1.2693    0.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6207   -0.0240    0.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9055   -1.6756   -0.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6246   -2.3405   -0.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015   -1.8303   -0.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0120    2.2657    0.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4074    1.8074    0.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8013   -0.4503    0.2898 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