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
4.7676 0.2185 0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3942 0.5127 0.0124 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3906 -0.4373 0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7542 -1.6400 0.3003 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9997 -0.0662 0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6586 1.1785 -0.1689 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0283 -1.1118 0.1372 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4033 -0.5927 0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9940 -0.5254 -1.2209 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2850 -0.0305 -1.2741 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9737 0.3819 -0.1673 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3658 0.3078 1.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0762 -0.1855 1.1337 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3485 0.6351 -0.7511 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9764 -0.8711 0.1066 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1411 0.6073 1.0704 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4130 1.9462 -0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3742 1.4877 -0.2456 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1168 -1.5873 1.1509 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1728 -1.9238 -0.6130 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4639 -0.8470 -2.1049 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7361 0.0155 -2.2632 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9929 0.7671 -0.2517 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8770 0.6261 1.9869 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5628 -0.2599 2.0906 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