Monomers
4-Acetoxystyrene
Identifiers
IUPAC name
(4-ethenylphenyl) acetate
InchI
InChI=1S/C10H10O2/c1-3-9-4-6-10(7-5-9)12-8(2)11/h3-7H,1H2,2H3
InchI Key
JAMNSIXSLVPNLC-UHFFFAOYSA-N
SMILES
C=Cc1ccc(cc1)OC(=O)C
Canonical SMILES
CC(=O)OC1=CC=C(C=C1)C=C
Isomeric SMILES
CC(=O)OC1=CC=C(C=C1)C=C
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C10H10O2
Heavy Atom Count
12
Molecular Weight
162.188
Exact Molecular Weight
162.0681
Valence Electrons
62
Radical Electrons
0
tPSA
26.3
MolLogP
2.2549
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
22 22 0 0 0 0 0 0 0 0999 V2000
4.1763 0.8156 -0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3478 0.5693 0.6724 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9839 0.1695 0.4074 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1302 -0.0847 1.4908 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1776 -0.4683 1.3022 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6572 -0.6052 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1334 -0.3696 -1.0547 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4480 0.0159 -0.8550 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0049 -1.0009 -0.0868 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0133 -0.0407 -0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6368 1.1609 -0.0797 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4534 -0.3874 -0.2441 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8868 0.7336 -1.3183 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1881 1.1121 -0.0693 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6529 0.6557 1.7233 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5160 0.0255 2.4895 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7976 -0.6532 2.1656 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2870 -0.4901 -2.0429 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0574 0.1978 -1.7361 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6064 -1.3804 -0.7104 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9523 -0.3954 0.7422 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9340 0.4202 -0.8383 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
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
6 9 1 0
9 10 1 0
10 11 2 0
10 12 1 0
8 3 1 0
1 13 1 0
1 14 1 0
2 15 1 0
4 16 1 0
5 17 1 0
7 18 1 0
8 19 1 0
12 20 1 0
12 21 1 0
12 22 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers