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
-4.7499 -0.6094 0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3605 -0.6247 0.3291 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4414 0.0343 -0.4419 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8572 0.7143 -1.4181 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0093 -0.0340 -0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5528 -0.7341 0.8494 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0447 0.6940 -1.0178 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3479 0.4654 -0.5235 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0964 -0.5923 -0.9924 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3800 -0.8004 -0.5349 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9408 0.0503 0.4050 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2100 1.1139 0.8871 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9312 1.2949 0.4105 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1377 -1.6038 0.4794 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0245 -0.4194 -0.9332 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1808 0.1374 0.8225 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2435 -1.2650 1.4771 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4910 -0.7896 1.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1143 0.2750 -2.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2835 1.7790 -1.0517 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6446 -1.2501 -1.7280 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9783 -1.6157 -0.8859 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9515 -0.1273 0.7545 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6648 1.7759 1.6273 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3635 2.1311 0.7928 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