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
2.0850 2.2281 -0.7866 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2270 0.9643 -1.0298 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4264 -0.1882 -0.8252 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9943 -1.3083 -1.2434 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1302 -0.3656 -0.2559 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4063 -1.6737 -0.1943 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6375 -1.9630 0.3294 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4169 -0.9645 0.8275 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9561 0.3232 0.7978 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7087 0.5847 0.2627 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2594 2.7187 -0.3390 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9544 2.8812 -1.0932 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2406 0.7602 -1.5233 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1756 -2.5116 -0.5792 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0163 -2.9793 0.3598 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3868 -1.2165 1.2367 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5695 1.1206 1.1914 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3949 1.5896 0.2605 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