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Molecule
Ferric Benzoate
CAS: 14534-87-3 · C7H6FeO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 14534-87-3
- Molecular Formula
- C7H6FeO2
- Molecular Mass
- 177.97 g/mol
Identifiers
CAS Registry Number
14534-87-3
SMILES
O=C(O)c1ccccc1.[Fe]
InChI Key
YYMZGBPPXGPQLH-UHFFFAOYSA-N
InChI
InChI=1S/C7H6O2.Fe/c8-7(9)6-4-2-1-3-5-6;/h1-5H,(H,8,9);
Names and Synonyms
- Ferric Benzoate Synonym
- Benzoic acid, iron(3+) salt (3:1) Synonym
- Benzoic acid, iron(3+) salt Synonym
- Iron benzoate, Fe(OBz)3 Synonym
- Ferric benzoate Synonym
- Iron(III) benzoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 177.97 g/mol | CAS Common Chemistry |
| 177.971716932 g/mol | RDKit | |
| 177.968 g/mol | RDKit | |
| 179.984 g/mol | chempirical lib | |
| Canonical SMILES | [Fe].O=C(O)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H6O2.Fe/c8-7(9)6-4-2-1-3-5-6;/h1-5H,(H,8,9); | CAS Common Chemistry |
| InChI Key | InChIKey=YYMZGBPPXGPQLH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ferric 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 177.96799999999996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 177.97 g/mol. Edit any field — others recompute live.
