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Molecule
2-(Isothiocyanatomethyl)Furan
CAS: 4650-60-6 · C6H5NOS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4650-60-6
- Molecular Formula
- C6H5NOS
- Molecular Mass
- 139.18 g/mol
Identifiers
CAS Registry Number
4650-60-6
SMILES
S=C=NCc1ccco1
InChI Key
ICXYINJACKJQQV-UHFFFAOYSA-N
InChI
InChI=1S/C6H5NOS/c9-5-7-4-6-2-1-3-8-6/h1-3H,4H2
Names and Synonyms
- 2-(Isothiocyanatomethyl)Furan Systematic Name
- Furan, 2-(isothiocyanatomethyl)- Synonym
- Isothiocyanic acid, furfuryl ester Synonym
- 2-(Isothiocyanatomethyl)furan Synonym
- 2-Furfuryl isothiocyanate Synonym
- Furfuryl isothiocyanate Synonym
- 2-Furylmethyl isothiocyanate Synonym
- 2-Furanylmethyl isothiocyanate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 139.18 g/mol | CAS Common Chemistry |
| 139.17899999999997 g/mol | RDKit | |
| 139.179 g/mol | RDKit | |
| 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| Exact Mass | 139.00918478 g/mol | RDKit |
| Boiling Point | 43-48 °C @ 12 Torr | CAS Common Chemistry |
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 = 139.18 g/mol. Edit any field — others recompute live.
