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
-4.5326 -0.7343 -0.7828 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1507 -0.6809 -0.4901 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3976 0.4691 -0.6905 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0114 1.4672 -1.1484 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9795 0.4987 -0.3821 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2764 1.5956 -0.5766 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2751 -0.6857 0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1666 -0.4134 0.3919 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1216 -0.6319 -0.5904 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4635 -0.3788 -0.3716 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9036 0.1013 0.8332 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9715 0.3251 1.8219 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6360 0.0719 1.6004 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1366 -0.1882 -0.0142 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8479 -1.7961 -0.7190 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7699 -0.3620 -1.8003 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7164 2.5030 -0.9665 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7862 1.6499 -0.3558 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7708 -0.9725 1.1196 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4381 -1.5461 -0.5234 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7900 -1.0051 -1.5308 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2252 -0.5482 -1.1408 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9641 0.2971 0.9939 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3317 0.7038 2.7673 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9430 0.2605 2.3989 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