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2-(Isothiocyanatomethyl)Furan
CAS: 4650-60-6 | C6H5NOS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4650-60-6
Molecular Formula:
C6H5NOS
Molecular Mass:
139.18 g/mol
Names and Synonyms:
2-(Isothiocyanatomethyl)Furan
Furan, 2-(isothiocyanatomethyl)-
Isothiocyanic acid, furfuryl ester
2-(Isothiocyanatomethyl)furan
2-Furfuryl isothiocyanate
Furfuryl isothiocyanate
2-Furylmethyl isothiocyanate
2-Furanylmethyl isothiocyanate
Identifiers:
SMILES:
S=C=NCc1ccco1
InChI:
InChI=1S/C6H5NOS/c9-5-7-4-6-2-1-3-8-6/h1-3H,4H2
Key Properties
Boiling Point
43-48 °C @ Press: 12 Torr
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 | 139.18 g/mol | CAS Common Chemistry |
| 139.17899999999997 g/mol | RDKit | |
| 139.00918478 g/mol | RDKit | |
| Boiling Point | 43-48 °C @ Press: 12 Torr | CAS Common Chemistry |
| Canonical SMILES | S=C=NCC=1OC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5NOS/c9-5-7-4-6-2-1-3-8-6/h1-3H,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ICXYINJACKJQQV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(Isothiocyanatomethyl)furan | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 25.5 Ų | RDKit |
| LogP | 1.8824 | RDKit |
| Molar Refractivity | 37.43800000000002 | RDKit |
Related Molecules
Other compounds with formula C6H5NOS
