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Molecule
Dess–Martin Periodinane
CAS: 87413-09-0 · C13H13IO8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 87413-09-0
- Molecular Formula
- C13H13IO8
- Molecular Mass
- 424.14 g/mol
Identifiers
CAS Registry Number
87413-09-0
SMILES
CC(=O)OI1(OC(C)=O)(OC(C)=O)OC(=O)c2ccccc21
InChI Key
NKLCNNUWBJBICK-UHFFFAOYSA-N
InChI
InChI=1S/C13H13IO8/c1-8(15)19-14(20-9(2)16,21-10(3)17)12-7-5-4-6-11(12)13(18)22-14/h4-7H,1-3H3
Names and Synonyms
- Dess–Martin Periodinane Common Name
- Acetic acid, 1,1′,1′′-(3-oxo-1λ5-1,2-benziodoxol-1(3H)-ylidyne) ester Synonym
- 1,2-Benziodoxol-3(1H)-one, 1,1,1-tris(acetyloxy)-1,1-dihydro- Synonym
- Dess-Martin periodinane Synonym
- Martin's reagent Synonym
- Dess-Martin reagent Synonym
- Reagents, Martin's Synonym
- Triacetoxyperiodinane Synonym
- 1,1,1-Tris(acetyloxy)-1,1-dihydro-1,2-benziodoxol-3(1H)-one Synonym
- 1,1,1-Triacetoxy-1,1-dihydro-1,2-benziodoxol-3(1H)-one Synonym
- (1,1-Diacetoxy-3-oxo-1,2-benziodoxol-1-yl) acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 424.14 g/mol | CAS Common Chemistry |
| 424.1430000000002 g/mol | RDKit | |
| 424.143 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dess%E2%80%93Martin_periodinane | CAS Common Chemistry |
| Canonical SMILES | O=C1OI(OC(=O)C)(OC(=O)C)(OC(=O)C)C=2C=CC=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C13H13IO8/c1-8(15)19-14(20-9(2)16,21-10(3)17)12-7-5-4-6-11(12)13(18)22-14/h4-7H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NKLCNNUWBJBICK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 134 °C | CAS Common Chemistry |
| Name | Dess-Martin periodinane | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 105.20000000000002 Ų | RDKit |
| 105.2 Ų | RDKit | |
| LogP | 1.9536999999999998 | RDKit |
| 1.9537 | RDKit | |
| Molar Refractivity | 79.87250000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2308 | RDKit |
| 0.23 | chempirical lib | |
| Exact Mass | 423.9655153759999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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20
0 ppm
| 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 = 424.14 g/mol. Edit any field — others recompute live.
