Monomers
Phenyl acrylate
Identifiers
IUPAC name
phenyl prop-2-enoate
InchI
InChI=1S/C9H8O2/c1-2-9(10)11-8-6-4-3-5-7-8/h2-7H,1H2
InchI Key
WRAQQYDMVSCOTE-UHFFFAOYSA-N
SMILES
C=CC(=O)Oc1ccccc1
Canonical SMILES
C=CC(=O)OC1=CC=CC=C1
Isomeric SMILES
C=CC(=O)OC1=CC=CC=C1
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C9H8O2
Heavy Atom Count
11
Molecular Weight
148.161
Exact Molecular Weight
148.0524
Valence Electrons
56
Radical Electrons
0
tPSA
26.3
MolLogP
1.778
H Bond Acceptors
2
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
19 19 0 0 0 0 0 0 0 0999 V2000
2.1308 3.0855 -0.7066 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4158 2.4772 -1.6261 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6293 1.2921 -1.3154 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0495 0.7213 -2.2054 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6095 0.7725 -0.0522 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1010 -0.3442 0.3467 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3980 -0.1938 0.8170 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1610 -1.2782 1.2319 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6338 -2.5519 1.1837 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3468 -2.7162 0.7189 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4167 -1.6204 0.3025 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1873 2.7620 0.3180 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6942 3.9579 -0.9896 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4055 2.8562 -2.6330 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8231 0.7966 0.8601 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1842 -1.1477 1.6014 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2648 -3.3649 1.5170 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0529 -3.7143 0.6863 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4203 -1.7898 -0.0551 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 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 6 1 0
1 12 1 0
1 13 1 0
2 14 1 0
7 15 1 0
8 16 1 0
9 17 1 0
10 18 1 0
11 19 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers