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Molecule
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
Identifiers
CAS Registry Number
75-47-8
SMILES
IC(I)I
InChI Key
OKJPEAGHQZHRQV-UHFFFAOYSA-N
InChI
InChI=1S/CHI3/c2-1(3)4/h1H
Names and Synonyms
- Iodoform Common Name
- Methane, triiodo- Synonym
- Triiodomethane Synonym
- Iodoform Synonym
- Carbon triiodide Synonym
- Dezinfekt V Synonym
- NSC 26251 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 393.73 g/mol | CAS Common Chemistry |
| 393.731 g/mol | RDKit | |
| Density | 4.01 g/cm³ | CAS Common Chemistry |
| 4.008 g/cm3 @ 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 393.721244032 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 393.73 g/mol; density = 4.010 g/mL. Edit any field — others recompute live.
