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
4.8132 -0.0790 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4681 0.0479 -0.4269 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3916 -0.1767 0.4234 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6706 -0.5132 1.6030 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0081 -0.0339 -0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7701 0.3254 -1.2761 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0759 -0.2911 0.9523 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4189 -0.1104 0.3786 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1018 -1.1468 -0.2236 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3593 -0.9632 -0.7568 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9909 0.2625 -0.7128 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3045 1.2929 -0.1107 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0432 1.1182 0.4267 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1310 -1.1350 0.0609 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4414 0.3566 -0.8479 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0651 0.4414 0.8937 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2637 0.4320 -1.6028 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5781 0.5066 -1.9591 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0037 -1.3532 1.3111 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0031 0.3333 1.8722 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5992 -2.1268 -0.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8587 -1.8228 -1.2251 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9866 0.3926 -1.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7953 2.2650 -0.0712 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5389 1.9778 0.8973 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