Monomers
Acrylophenone
Identifiers
IUPAC name
1-phenylprop-2-en-1-one
InchI
InChI=1S/C9H8O/c1-2-9(10)8-6-4-3-5-7-8/h2-7H,1H2
InchI Key
KUIZKZHDMPERHR-UHFFFAOYSA-N
SMILES
C=CC(=O)c1ccccc1
Canonical SMILES
C=CC(=O)C1=CC=CC=C1
Isomeric SMILES
C=CC(=O)C1=CC=CC=C1
Resources
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C9H8O
Heavy Atom Count
10
Molecular Weight
132.162
Exact Molecular Weight
132.0575
Valence Electrons
50
Radical Electrons
0
tPSA
17.07
MolLogP
2.0553
H Bond Acceptors
1
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
18 18 0 0 0 0 0 0 0 0999 V2000
-2.7289 1.1433 0.9364 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2004 1.3354 -0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9985 0.9279 -0.8626 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8481 1.3632 -2.0928 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1084 0.1149 -0.4163 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1943 -0.1338 -1.2767 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2707 -0.8946 -0.9133 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3653 -1.4717 0.3253 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3300 -1.2550 1.1939 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2352 -0.4778 0.8163 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7222 1.6228 1.1272 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4000 0.5987 1.7857 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8650 1.9940 -0.8941 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1469 0.3157 -2.2769 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0862 -1.0629 -1.6033 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1907 -2.0745 0.6500 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3834 -1.7045 2.1860 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5480 -0.3412 1.5381 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
3 4 2 0
3 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 5 1 0
1 11 1 0
1 12 1 0
2 13 1 0
6 14 1 0
7 15 1 0
8 16 1 0
9 17 1 0
10 18 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers