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
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
3.5544 0.3129 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2549 0.5515 0.4401 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3288 -0.3938 -0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8020 -1.4446 -0.7051 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1203 -0.2289 -0.1792 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7078 0.8801 0.3915 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0955 0.9842 0.3411 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8814 0.0196 -0.2565 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2639 -1.0778 -0.8184 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9121 -1.2045 -0.7834 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9659 -0.5769 -0.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2116 1.0401 0.8644 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8563 1.4350 0.9002 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1341 1.6617 0.8708 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5523 1.8587 0.7917 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9719 0.0913 -0.3017 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9006 -1.8226 -1.2822 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4340 -2.0859 -1.2361 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