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Molecule
Chromium Nicotinate
CAS: 64452-96-6 · C6H5CrNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 64452-96-6
- Molecular Formula
- C6H5CrNO2
- Molecular Mass
- 175.11 g/mol
Identifiers
CAS Registry Number
64452-96-6
SMILES
O=C(O)c1cccnc1.[Cr]
InChI Key
HPCCGRCEBFBZQP-UHFFFAOYSA-N
InChI
InChI=1S/C6H5NO2.Cr/c8-6(9)5-2-1-3-7-4-5;/h1-4H,(H,8,9);
Names and Synonyms
- Chromium Nicotinate Synonym
- 3-Pyridinecarboxylic acid, chromium(3+) salt (3:1) Synonym
- 3-Pyridinecarboxylic acid, chromium(3+) salt Synonym
- Chromium(3+) 3-pyridinecarboxylate Synonym
- Chromium nicotinate Synonym
- Chromium(III) nicotinate Synonym
- ChromaTech Synonym
- Chromium polynicotinate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 175.11 g/mol | CAS Common Chemistry |
| 175.10699999999997 g/mol | RDKit | |
| 175.107 g/mol | RDKit | |
| 177.123 g/mol | chempirical lib | |
| Canonical SMILES | [Cr].O=C(O)C=1C=NC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5NO2.Cr/c8-6(9)5-2-1-3-7-4-5;/h1-4H,(H,8,9); | CAS Common Chemistry |
| InChI Key | InChIKey=HPCCGRCEBFBZQP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Chromium nicotinate | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 50.19 Ų | RDKit |
| 49.66 Ų | chempirical lib | |
| LogP | 0.7772999999999999 | RDKit |
| 0.7773 | RDKit | |
| Molar Refractivity | 31.196299999999994 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 174.9725359 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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 = 175.11 g/mol. Edit any field — others recompute live.
