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
2.5241 1.0228 2.1426 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6114 0.2081 1.4440 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9910 -0.5143 0.3249 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1913 -0.3979 -0.0248 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1215 -1.3680 -0.4437 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6125 -2.0063 -1.4971 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3135 -1.5984 -0.1454 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1486 -0.4015 -0.1776 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6580 0.0197 -1.4110 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4455 1.1503 -1.3911 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7296 1.8436 -0.2371 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2191 1.4156 0.9764 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4243 0.2820 0.9867 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5712 0.8946 1.7692 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2828 2.0954 2.0525 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5482 0.7023 3.2147 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0245 -2.6685 -2.1295 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6484 -1.8928 -1.7810 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3256 -2.0013 0.9121 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7300 -2.4322 -0.7470 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4510 -0.5048 -2.3299 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8517 1.4928 -2.3477 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3437 2.7199 -0.2434 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4315 1.9489 1.8993 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0551 -0.0100 1.9655 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