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Cyclohexyl Isothiocyanate
CAS: 1122-82-3 | C7H11NS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1122-82-3
Molecular Formula:
C7H11NS
Molecular Mass:
141.24 g/mol
Names and Synonyms:
Cyclohexyl Isothiocyanate
Cyclohexane, isothiocyanato-
Isothiocyanic acid, cyclohexyl ester
Isothiocyanatocyclohexane
Cyclohexyl isothiocyanate
NSC 60129
Identifiers:
SMILES:
S=C=NC1CCCCC1
InChI:
InChI=1S/C7H11NS/c9-6-8-7-4-2-1-3-5-7/h7H,1-5H2
Key Properties
Boiling Point
220 °C
CAS Common Chemistry
Melting Point
85 °C
CAS Common Chemistry
Density
1.03 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 | 141.24 g/mol | CAS Common Chemistry |
| 141.239 g/mol | RDKit | |
| 141.061220352 g/mol | RDKit | |
| Density | 1.03 g/cm³ | CAS Common Chemistry |
| 1.0339 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 220 °C | CAS Common Chemistry |
| Canonical SMILES | S=C=NC1CCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H11NS/c9-6-8-7-4-2-1-3-5-7/h7H,1-5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MZSJGCPBOVTKHR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 85 °C | CAS Common Chemistry |
| Name | Cyclohexyl isothiocyanate | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 12.36 Ų | RDKit |
| LogP | 2.421900000000001 | RDKit |
| Molar Refractivity | 41.899000000000015 | RDKit |
