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
4.5055 0.3112 0.9517 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1040 0.3216 0.7660 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4541 -0.5241 -0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1786 -1.3176 -0.7800 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0103 -0.4648 -0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3983 -1.2617 -1.1148 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1953 0.4868 0.5170 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2330 0.3647 0.2014 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7765 1.1316 -0.8139 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1020 1.0314 -1.1213 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9328 0.1796 -0.4458 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3840 -0.5805 0.5636 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0482 -0.5015 0.8977 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7592 0.2006 2.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9808 -0.4681 0.3148 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9613 1.2944 0.6421 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9928 -1.9551 -1.6903 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6601 -1.2408 -1.2425 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3098 0.2904 1.6101 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5985 1.5060 0.3023 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1174 1.8155 -1.3588 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5321 1.6368 -1.9230 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9872 0.1158 -0.7078 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0464 -1.2541 1.0962 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6288 -1.1181 1.7085 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