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
-3.7920 0.3940 1.2648 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0154 0.5522 0.0983 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8354 -0.1584 -0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5126 -0.9176 0.9181 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0416 0.0048 -1.2213 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4753 0.8303 -2.1544 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2328 -0.7149 -1.4396 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2769 -0.4477 -0.4509 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0824 0.6705 -0.5814 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0921 0.9652 0.3245 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3080 0.1259 1.3902 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5157 -0.9920 1.5358 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4984 -1.2852 0.6191 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3519 1.1018 2.0229 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8241 0.7340 1.0508 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7549 -0.6446 1.6411 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9133 0.9885 -3.0744 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3833 1.3752 -2.0558 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5955 -0.5068 -2.4815 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0429 -1.8116 -1.4110 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9381 1.3431 -1.4016 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7221 1.8438 0.2185 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1031 0.3776 2.0849 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6871 -1.6471 2.3709 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8905 -2.1812 0.7582 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