Monomers
2-Chloro-2-butenoic acid ethyl ester
Identifiers
IUPAC name
ethyl (Z)-2-chlorobut-2-enoate
InchI
InChI=1S/C6H9ClO2/c1-3-5(7)6(8)9-4-2/h3H,4H2,1-2H3/b5-3-
InchI Key
GNIGIXRJSOSZNA-HYXAFXHYSA-N
SMILES
CCOC(=O)/C(=C/C)/Cl
Canonical SMILES
CCOC(=O)C(=CC)Cl
Isomeric SMILES
CCOC(=O)/C(=C/C)/Cl
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C6H9ClO2
Heavy Atom Count
9
Molecular Weight
148.589
Exact Molecular Weight
148.0291
Valence Electrons
52
Radical Electrons
0
tPSA
26.3
MolLogP
1.6921
H Bond Acceptors
2
H Bond Donors
0
Aliphatic Carbocycles
0
Aromatic Carbocycles
0
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
0
Aromatic Rings
0
MOL File
RDKit 3D
18 17 0 0 0 0 0 0 0 0999 V2000
3.0945 0.1918 -0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3413 -1.0860 -0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9946 -1.0274 -0.3505 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1020 -0.2247 0.3436 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6010 0.4439 1.2772 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3210 -0.1548 0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1076 0.6266 0.7182 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5521 0.7292 0.4261 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0278 -1.0845 -1.2828 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.8046 0.7457 -1.0563 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0291 0.8242 0.7794 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1681 -0.0597 -0.2674 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8225 -1.8031 -0.7529 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5365 -1.5443 0.9791 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7150 1.2162 1.5279 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0811 1.3908 1.1307 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9588 -0.3093 0.4378 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7308 1.1253 -0.5984 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 2 3
7 8 1 0
6 9 1 0
1 10 1 0
1 11 1 0
1 12 1 0
2 13 1 0
2 14 1 0
7 15 1 0
8 16 1 0
8 17 1 0
8 18 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers