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
   -4.8222   -0.8811    0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4798   -1.0567   -0.3679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4904   -0.2760    0.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8609    0.5738    1.0684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0874   -0.3840   -0.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2104    0.3939    0.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2265    0.3638    0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8007   -0.4892   -0.7748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1806   -0.4797   -1.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9889    0.3886   -0.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4322    1.2474    0.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0806    1.2256    0.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7081    0.3766   -0.6523 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.5105   -0.7825   -0.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1175   -1.7502    0.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9060    0.0138    0.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7525   -1.0923   -0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5852    1.1104    1.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1961   -1.1827   -1.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5739   -1.1689   -1.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0273    1.9497    1.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6079    1.8997    1.5268 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