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Molecule
(Diacetoxyiodo)Benzene
CAS: 3240-34-4 · C10H11IO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3240-34-4
- Molecular Formula
- C10H11IO4
- Molecular Mass
- 322.10 g/mol
Identifiers
CAS Registry Number
3240-34-4
SMILES
CC(=O)OI(OC(C)=O)c1ccccc1
InChI Key
ZBIKORITPGTTGI-UHFFFAOYSA-N
InChI
InChI=1S/C10H11IO4/c1-8(12)14-11(15-9(2)13)10-6-4-3-5-7-10/h3-7H,1-2H3
Names and Synonyms
- (Diacetoxyiodo)Benzene Common Name
- Iodine, bis(acetato-κO)phenyl- Synonym
- Benzene, (diacetoxyiodo)- Synonym
- Iodine, bis(acetato-O)phenyl- Synonym
- Benzene, (dihydroxyiodo)-, diacetate Synonym
- Benzene, iodoso-, diacetate Synonym
- Bis(acetato-κO)phenyliodine Synonym
- Phenyliodoso acetate Synonym
- Iodosobenzene diacetate Synonym
- (Diacetoxyiodo)benzene Synonym
- Phenyliodine diacetate Synonym
- Phenyliodoso diacetate Synonym
- Phenyliodo diacetate Synonym
- Bis(acetato)phenyliodine Synonym
- Phenyliodine(III) diacetate Synonym
- Phenyliodosyl diacetate Synonym
- Iodobenzene diacetate Synonym
- [Bis(acetoxy)iodo]benzene Synonym
- Phenyliodonium diacetate Synonym
- Iodophenyl diacetate Synonym
- Iodosylbenzene diacetate Synonym
- PIDA Synonym
- NSC 226375 Synonym
- NSC 23801 Synonym
- BAIB Synonym
- Diacetoxy(phenyl)iodine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 322.10 g/mol | CAS Common Chemistry |
| 322.098 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/(Diacetoxyiodo)benzene | CAS Common Chemistry |
| Canonical SMILES | O=C(OI(OC(=O)C)C=1C=CC=CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H11IO4/c1-8(12)14-11(15-9(2)13)10-6-4-3-5-7-10/h3-7H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZBIKORITPGTTGI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 160.5 °C | CAS Common Chemistry |
| Name | Iodobenzene diacetate | CAS Common Chemistry |
| (Diacetoxyiodo)benzene | CAS Common Chemistry | |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.6 Ų | RDKit |
| LogP | 2.3188000000000004 | RDKit |
| 2.3188 | RDKit | |
| 2.24 | chempirical lib | |
| Molar Refractivity | 62.69100000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 321.97020683200003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 322.10 g/mol. Edit any field — others recompute live.
