Monomers
4-Vinylbenzoic acid
Identifiers
IUPAC name
4-ethenylbenzoic acid
InchI
InChI=1S/C9H8O2/c1-2-7-3-5-8(6-4-7)9(10)11/h2-6H,1H2,(H,10,11)
InchI Key
IRQWEODKXLDORP-UHFFFAOYSA-N
SMILES
C=Cc1ccc(cc1)C(=O)O
Canonical SMILES
C=CC1=CC=C(C=C1)C(=O)O
Isomeric SMILES
C=CC1=CC=C(C=C1)C(=O)O
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C9H8O2
Heavy Atom Count
11
Molecular Weight
148.161
Exact Molecular Weight
148.0524
Valence Electrons
56
Radical Electrons
0
tPSA
37.3
MolLogP
2.0278
H Bond Acceptors
1
H Bond Donors
1
Aliphatic Carbocycles
0
Aromatic Carbocycles
1
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
0
Aromatic Rings
1
MOL File
RDKit 3D
19 19 0 0 0 0 0 0 0 0999 V2000
-3.5162 -0.3521 -0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5520 0.4760 -0.5810 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1694 0.2351 -0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7366 -0.8768 0.3771 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6167 -1.0830 0.6415 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5445 -0.1678 0.2302 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0819 0.9401 -0.4419 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2372 1.1676 -0.7144 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9627 -0.3757 0.5028 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3612 -1.3954 1.1184 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9322 0.5320 0.1003 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5620 -0.0985 -0.4797 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3225 -1.2578 0.3065 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8479 1.3895 -1.1257 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4288 -1.6433 0.7308 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9031 -1.9604 1.1650 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8124 1.6702 -0.7710 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5813 2.0437 -1.2435 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7391 0.7565 0.7013 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
6 9 1 0
9 10 2 0
9 11 1 0
8 3 1 0
1 12 1 0
1 13 1 0
2 14 1 0
4 15 1 0
5 16 1 0
7 17 1 0
8 18 1 0
11 19 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers