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Molecule
Cornforth Reagent
CAS: 20039-37-6 · C5H7Cr2NO7
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 20039-37-6
- Molecular Formula
- C5H7Cr2NO7
- Molecular Mass
- 297.10 g/mol
Identifiers
CAS Registry Number
20039-37-6
SMILES
[Cr+].[Cr+].[OH-].[OH-].[O].[O].[O].[O].[O].c1ccncc1
InChI Key
BNSOYWDFFBDEFB-UHFFFAOYSA-L
InChI
InChI=1S/C5H5N.2Cr.2H2O.5O/c1-2-4-6-5-3-1;;;;;;;;;/h1-5H;;;2*1H2;;;;;/q;2*+1;;;;;;;/p-2
Names and Synonyms
- Cornforth Reagent Common Name
- Chromic acid (H2Cr2O7), compd. with pyridine (1:2) Synonym
- Pyridine, compd. with dichromic acid (H2Cr2O7) (2:1) Synonym
- Dichromic acid (H2Cr2O7), compd. with pyridine (1:2) Synonym
- Pyridine, compd. with chromic acid (H2Cr2O7) (2:1) Synonym
- Dipyridinium dichromate Synonym
- Bis(pyridinium) dichromate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 297.10 g/mol | CAS Common Chemistry |
| 297.103 g/mol | RDKit | |
| 313.231 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Cornforth_reagent | CAS Common Chemistry |
| Canonical SMILES | O=[Cr](=O)(O)O[Cr](=O)(=O)O.N=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H5N.2Cr.2H2O.5O/c1-2-4-6-5-3-1;;;;;;;;;/h1-5H;;;2*1H2;;;;;/q;2*+1;;;;;;;/p-2 | CAS Common Chemistry |
| InChI Key | InChIKey=BNSOYWDFFBDEFB-UHFFFAOYSA-L | CAS Common Chemistry |
| Name | Dipyridinium dichromate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 215.39 Ų | RDKit |
| LogP | 0.12899999999999995 | RDKit |
| 0.129 | RDKit | |
| Molar Refractivity | 31.541099999999997 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 296.90326656400003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 297.10 g/mol. Edit any field — others recompute live.
