Monomers
Chloromethyl vinyl ketone
Identifiers
IUPAC name
1-chlorobut-3-en-2-one
InchI
InChI=1S/C4H5ClO/c1-2-4(6)3-5/h2H,1,3H2
InchI Key
SEVIEHFDUHCSCV-UHFFFAOYSA-N
SMILES
ClCC(=O)C=C
Canonical SMILES
C=CC(=O)CCl
Isomeric SMILES
C=CC(=O)CCl
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C4H5ClO
Heavy Atom Count
6
Molecular Weight
104.536
Exact Molecular Weight
104.0029
Valence Electrons
34
Radical Electrons
0
tPSA
17.07
MolLogP
0.9803
H Bond Acceptors
1
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
11 10 0 0 0 0 0 0 0 0999 V2000
-2.2826 1.5537 0.5850 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.6844 0.0301 -0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3289 -0.3286 0.2824 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1033 -1.2129 1.1876 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8242 0.2878 -0.3253 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0249 -0.0983 0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7053 0.1421 -1.2260 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4221 -0.8032 0.0807 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6651 1.0544 -1.0784 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9582 0.2671 -0.2916 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0543 -0.8921 0.8340 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
2 7 1 0
2 8 1 0
5 9 1 0
6 10 1 0
6 11 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers