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
4.4346 0.9957 -0.6608 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0221 0.8565 -0.6767 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4727 -0.1405 0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2220 -0.8657 0.8481 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0423 -0.3825 0.2134 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5844 -1.3249 0.9925 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1732 0.4837 -0.6284 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2480 0.1856 -0.5063 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0052 0.8253 0.4438 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3547 0.5789 0.6003 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9446 -0.3441 -0.2346 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2077 -0.9994 -1.1954 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8521 -0.7303 -1.3289 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7412 1.7266 0.1204 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8071 1.4044 -1.6261 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9447 0.0277 -0.4444 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2529 -1.9161 1.5744 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4669 -1.5064 1.0488 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5153 0.4246 -1.7008 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3750 1.5417 -0.3202 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5772 1.5677 1.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9141 1.1065 1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0009 -0.5188 -0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7191 -1.7218 -1.8332 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2969 -1.2743 -2.1085 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