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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 Weight:
139.17899999999997 g/mol
Names and Synonyms:
2-(Isothiocyanatomethyl)Furan
2-Furanylmethyl isothiocyanate
2-Furylmethyl isothiocyanate
Furfuryl isothiocyanate
2-Furfuryl isothiocyanate
2-(Isothiocyanatomethyl)furan
Isothiocyanic acid, furfuryl ester
Furan, 2-(isothiocyanatomethyl)-
Identifiers:
SMILES:
S=C=NCc1ccco1
InChI:
InChI=1S/C6H5NOS/c9-5-7-4-6-2-1-3-8-6/h1-3H,4H2
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 139.18 g/mol | Legacy Database |
| cas-boiling-point | 43-48 °C @ Press: 12 Torr None | Legacy Database |
| cas-canonical-smile | S=C=NCC=1OC=CC1 None | Legacy Database |
| cas-inchi | InChI=1S/C6H5NOS/c9-5-7-4-6-2-1-3-8-6/h1-3H,4H2 None | Legacy Database |
| cas-inchi-key | InChIKey=ICXYINJACKJQQV-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2-(Isothiocyanatomethyl)furan None | Legacy Database |
| LogP | 1.8824 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 139.17899999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 139.00918478 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 25.5 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 37.43800000000002 | RDKit |
