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Zinc Benzoate
CAS: 553-72-0 | C7H6O2Zn
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
553-72-0
Molecular Formula:
C7H6O2Zn
Molecular Mass:
187.51 g/mol
Names and Synonyms:
Zinc Benzoate
Benzoic acid, zinc salt (2:1)
Benzoic acid, zinc salt
Zinc benzoate
Zinc dibenzoate
Z 00160
Identifiers:
SMILES:
O=C(O)c1ccccc1.[Zn]
InChI:
InChI=1S/C7H6O2.Zn/c8-7(9)6-4-2-1-3-5-6;/h1-5H,(H,8,9);
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 187.51 g/mol | CAS Common Chemistry |
| 187.51299999999998 g/mol | RDKit | |
| 185.965921632 g/mol | RDKit | |
| Canonical SMILES | [Zn].O=C(O)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H6O2.Zn/c8-7(9)6-4-2-1-3-5-6;/h1-5H,(H,8,9); | CAS Common Chemistry |
| InChI Key | InChIKey=VEEBLJYPXXIVEB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Zinc benzoate | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.3823 | RDKit |
| Molar Refractivity | 33.4013 | RDKit |
