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Iodoform
CAS: 75-47-8 | CHI3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
75-47-8
Molecular Formula:
CHI3
Molecular Mass:
393.73 g/mol
Names and Synonyms:
Iodoform
Methane, triiodo-
Triiodomethane
Iodoform
Carbon triiodide
Dezinfekt V
NSC 26251
Identifiers:
SMILES:
IC(I)I
InChI:
InChI=1S/CHI3/c2-1(3)4/h1H
Key Properties
Boiling Point
218 °C
CAS Common Chemistry
Melting Point
119 °C
CAS Common Chemistry
Density
4.01 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 | 393.73 g/mol | CAS Common Chemistry |
| 393.731 g/mol | RDKit | |
| 393.721244032 g/mol | RDKit | |
| Density | 4.01 g/cm³ | CAS Common Chemistry |
| 4.008 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Iodoform | CAS Common Chemistry |
| Boiling Point | 218 °C | CAS Common Chemistry |
| Canonical SMILES | IC(I)I | CAS Common Chemistry |
| InChI | InChI=1S/CHI3/c2-1(3)4/h1H | CAS Common Chemistry |
| InChI Key | InChIKey=OKJPEAGHQZHRQV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 119 °C | CAS Common Chemistry |
| Name | Iodoform | CAS Common Chemistry |
| Heavy Atom Count | 4 | 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 | 2.575 | RDKit |
| Molar Refractivity | 45.848 | RDKit |
