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
3.8226 0.7159 1.0159 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0798 -0.0239 0.0878 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7663 -0.3795 0.3551 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2933 -0.0068 1.4545 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9808 -1.1463 -0.5954 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5522 -1.5018 -1.7331 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4216 -1.5545 -0.3666 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3641 -0.4434 -0.1694 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6953 -0.0633 1.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5875 0.9980 1.3122 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1493 1.6793 0.2750 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8222 1.3039 -1.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9432 0.2584 -1.2047 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6864 1.8179 0.8592 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4838 0.4166 2.0346 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9004 0.4505 0.9015 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0420 -2.0730 -2.4970 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5681 -1.2195 -1.9247 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4221 -2.1937 0.5521 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7842 -2.1399 -1.2353 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3160 -0.5337 2.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8455 1.2940 2.3253 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8379 2.4976 0.5005 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2805 1.8592 -1.8173 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7064 -0.0121 -2.2443 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