Monomers
Methyl 2-benzylacrylate
Identifiers
IUPAC name
methyl 2-benzylprop-2-enoate
InchI
InChI=1S/C11H12O2/c1-9(11(12)13-2)8-10-6-4-3-5-7-10/h3-7H,1,8H2,2H3
InchI Key
DQQJYBYIABSMFM-UHFFFAOYSA-N
SMILES
COC(=O)C(=C)Cc1ccccc1
Canonical SMILES
COC(=O)C(=C)CC1=CC=CC=C1
Isomeric SMILES
COC(=O)C(=C)CC1=CC=CC=C1
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C11H12O2
Heavy Atom Count
13
Molecular Weight
176.215
Exact Molecular Weight
176.0837
Valence Electrons
68
Radical Electrons
0
tPSA
26.3
MolLogP
1.9583
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
25 25 0 0 0 0 0 0 0 0999 V2000
1.6087 1.8938 -3.0826 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7122 1.8497 -1.6690 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2995 0.7107 -0.9450 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8485 -0.2249 -1.6504 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4078 0.6710 0.5037 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8965 1.7131 1.1292 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9816 -0.5091 1.2694 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4392 -0.8714 1.1212 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4284 -0.2079 1.8544 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7274 -0.5985 1.6797 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0470 -1.6160 0.8062 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0951 -2.2860 0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7682 -1.8867 0.2513 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1750 2.7634 -3.4370 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0998 0.9939 -3.5171 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5285 1.9363 -3.3182 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2108 2.5787 0.5848 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9869 1.7096 2.1959 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6267 -1.3605 0.9672 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1393 -0.3333 2.3667 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0986 0.5731 2.5133 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4970 -0.0881 2.2450 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0809 -1.8944 0.6964 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3216 -3.0889 -0.6204 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0185 -2.4278 -0.3290 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
3 5 1 0
5 6 2 3
5 7 1 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 8 1 0
1 14 1 0
1 15 1 0
1 16 1 0
6 17 1 0
6 18 1 0
7 19 1 0
7 20 1 0
9 21 1 0
10 22 1 0
11 23 1 0
12 24 1 0
13 25 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers