Monomers

2-Propenoic acid, 3-(4-chlorophenyl)-, methyl ester

Identifiers

IUPAC name
methyl 3-(4-chlorophenyl)prop-2-enoate
InchI
InChI=1S/C10H9ClO2/c1-13-10(12)7-4-8-2-5-9(11)6-3-8/h2-7H,1H3
InchI Key
IIBXQGYKZKOORG-UHFFFAOYSA-N
SMILES
COC(=O)C=Cc1ccc(cc1)Cl
Canonical SMILES
COC(=O)C=CC1=CC=C(C=C1)Cl
Isomeric SMILES
COC(=O)C=CC1=CC=C(C=C1)Cl
Resources
cid=

Structures

2D Structure
3D Structure

Molecular Formula and Computed Descriptors

Molecular Formula
C10H9ClO2
Heavy Atom Count
13
Molecular Weight
196.633
Exact Molecular Weight
196.0291
Valence Electrons
68
Radical Electrons
0
tPSA
26.3
MolLogP
2.5262
H Bond Acceptors
2
H Bond Donors
0
Aliphatic Carbocycles
0
Aromatic Carbocycles
1
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
0
Aromatic Rings
1

MOL File


     RDKit          3D

 22 22  0  0  0  0  0  0  0  0999 V2000
   -4.5124   -0.4571   -0.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1307   -0.3352   -0.4876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5659    0.4549    0.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3443    1.0969    1.2446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0889    0.5462    0.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2854   -0.1282   -0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1487   -0.0491    0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7531    0.7126    1.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1371    0.7543    1.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9420    0.0293    0.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3351   -0.7384   -0.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9687   -0.7939   -0.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6822    0.0552    0.3972 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.9795   -1.1446    0.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0474    0.5129   -0.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6794   -0.9368   -1.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7468    1.1756    1.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7163   -0.7479   -0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1783    1.3209    1.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5577    1.3799    1.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9269   -1.3203   -1.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4673   -1.3872   -1.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 10 13  1  0
 12  7  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  5 17  1  0
  6 18  1  0
  8 19  1  0
  9 20  1  0
 11 21  1  0
 12 22  1  0
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers