Monomers
Vinyl benzoate
Identifiers
IUPAC name
ethenyl benzoate
InchI
InChI=1S/C9H8O2/c1-2-11-9(10)8-6-4-3-5-7-8/h2-7H,1H2
InchI Key
KOZCZZVUFDCZGG-UHFFFAOYSA-N
SMILES
C=COC(=O)c1ccccc1
Canonical SMILES
C=COC(=O)C1=CC=CC=C1
Isomeric SMILES
C=COC(=O)C1=CC=CC=C1
Resources
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
1.9869
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
-3.8884 -0.8260 -0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1395 0.0633 -0.8460 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7993 0.2802 -0.7025 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9039 -0.3596 0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3213 -1.2918 0.8201 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5248 -0.0238 0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3839 -0.7114 0.9827 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7149 -0.3900 1.0307 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2670 0.6199 0.2685 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4085 1.3098 -0.5629 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0628 0.9880 -0.6141 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9682 -0.8697 -0.4734 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5652 -1.5496 0.4859 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6445 0.7281 -1.5660 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9539 -1.5195 1.5955 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3627 -0.9515 1.6945 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3216 0.8607 0.3189 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8365 2.1046 -1.1643 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3939 1.5382 -1.2732 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
3 4 1 0
4 5 2 0
4 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