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
2.2233 1.7182 1.8177 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5068 0.6257 1.2372 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0127 -0.1273 0.2018 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1704 0.2213 -0.2033 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3763 -1.2422 -0.4506 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9831 -1.8775 -1.4378 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0375 -1.7095 -0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0007 -0.6813 -0.1882 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4331 0.0425 0.8973 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4148 1.0330 0.7745 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9868 1.3197 -0.4459 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5542 0.5970 -1.5243 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5894 -0.3796 -1.4164 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4453 2.3966 2.2441 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7988 2.2755 1.0576 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8898 1.3920 2.6334 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5373 -2.7187 -1.9518 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9743 -1.5872 -1.7917 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0456 -2.0453 1.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2537 -2.6435 -0.6077 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0011 -0.1732 1.8693 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7504 1.5989 1.6316 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7466 2.0761 -0.5816 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0143 0.8294 -2.4977 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2561 -0.9406 -2.2640 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