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Iodocyclohexane
CAS: 626-62-0 | C6H11I
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
626-62-0
Molecular Formula:
C6H11I
Molecular Mass:
210.06 g/mol
Names and Synonyms:
Iodocyclohexane
Cyclohexane, iodo-
Iodocyclohexane
Cyclohexyl iodide
NSC 6075
Identifiers:
SMILES:
IC1CCCCC1
InChI:
InChI=1S/C6H11I/c7-6-4-2-1-3-5-6/h6H,1-5H2
Key Properties
Boiling Point
81-83 °C @ Press: 20 Torr
CAS Common Chemistry
Melting Point
52 °C
CAS Common Chemistry
Density
1.62 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 | 210.06 g/mol | CAS Common Chemistry |
| 210.05799999999994 g/mol | RDKit | |
| 209.990548352 g/mol | RDKit | |
| Density | 1.62 g/cm³ | CAS Common Chemistry |
| 1.624 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 81-83 °C @ Press: 20 Torr | CAS Common Chemistry |
| Canonical SMILES | IC1CCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H11I/c7-6-4-2-1-3-5-6/h6H,1-5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=FUCOMWZKWIEKRK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 52 °C | CAS Common Chemistry |
| Name | Iodocyclohexane | CAS Common Chemistry |
| Heavy Atom Count | 7 | 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 | 2.754100000000001 | RDKit |
| Molar Refractivity | 40.893000000000015 | RDKit |
