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Iodine
CAS: 7553-56-2 | I2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7553-56-2
Molecular Formula:
I2
Molecular Mass:
253.81 g/mol
Names and Synonyms:
Iodine
Iodine
Iodine crystals
Iodine sublimed
Iodine colloidal
Eranol
Iodine (127I2)
Molecular iodine
Iosan Superdip
Actomar
Diiodine
Jodosan
Diatomic iodine
Iodine molecule (I2)
Iodel FD
NSC 42355
Tegodyne
DentaPure DP 90
eXIA 160
Iodosteryl
Biojodis
Yoddar
Identifiers:
SMILES:
II
InChI:
InChI=1S/I2/c1-2
Key Properties
Boiling Point
184.4 °C @ Press: 800 Torr
CAS Common Chemistry
Melting Point
113.7 °C
CAS Common Chemistry
Density
4.90 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 253.81 g/mol | CAS Common Chemistry |
| 253.808 g/mol | RDKit | |
| 253.808946 g/mol | RDKit | |
| Density | 4.90 g/cm³ | CAS Common Chemistry |
| 4.9 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 184.4 °C @ Press: 800 Torr | CAS Common Chemistry |
| Canonical SMILES | II | CAS Common Chemistry |
| InChI | InChI=1S/I2/c1-2 | CAS Common Chemistry |
| InChI Key | InChIKey=PNDPGZBMCMUPRI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 113.7 °C | CAS Common Chemistry |
| Name | Iodine | CAS Common Chemistry |
| Heavy Atom Count | 2 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 1.7714 | RDKit |
| Molar Refractivity | 28.04 | RDKit |
