Monomers
2-Chloroacrolein
Identifiers
IUPAC name
2-chloroprop-2-enal
InchI
InChI=1S/C3H3ClO/c1-3(4)2-5/h2H,1H2
InchI Key
ZWHANXMMZRUTAY-UHFFFAOYSA-N
SMILES
ClC(=C)C=O
Canonical SMILES
C=C(C=O)Cl
Isomeric SMILES
C=C(C=O)Cl
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C3H3ClO
Heavy Atom Count
5
Molecular Weight
90.509
Exact Molecular Weight
89.9872
Valence Electrons
28
Radical Electrons
0
tPSA
17.07
MolLogP
0.9378
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
8 7 0 0 0 0 0 0 0 0999 V2000
0.9947 1.2686 -1.4940 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.1429 0.2806 -0.3062 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1335 0.4570 -0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8712 -0.7426 0.4181 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1003 -0.9634 0.2377 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6150 -0.1667 0.6625 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7018 1.2100 -0.5925 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3412 -1.3434 1.1442 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 3
2 4 1 0
4 5 2 0
3 6 1 0
3 7 1 0
4 8 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers