Back to Search
Molecule
4-Methoxyphenyl Isothiocyanate
CAS: 2284-20-0 · C8H7NOS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2284-20-0
- Molecular Formula
- C8H7NOS
- Molecular Mass
- 165.22 g/mol
Identifiers
CAS Registry Number
2284-20-0
SMILES
COc1ccc(N=C=S)cc1
InChI Key
VRPQCVLBOZOYCG-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NOS/c1-10-8-4-2-7(3-5-8)9-6-11/h2-5H,1H3
Names and Synonyms
- 4-Methoxyphenyl Isothiocyanate Systematic Name
- Benzene, 1-isothiocyanato-4-methoxy- Synonym
- Isothiocyanic acid, p-methoxyphenyl ester Synonym
- 1-Isothiocyanato-4-methoxybenzene Synonym
- p-Anisyl isothiocyanate Synonym
- 4-Methoxyphenyl isothiocyanate Synonym
- 4-Anisyl isothiocyanate Synonym
- p-Methoxyphenyl isothiocyanate Synonym
- 4-(Isothiocyanato)anisole Synonym
- NSC 77713 Synonym
- 4-Isothiocyanato-1-methoxybenzene Synonym
- 1-Methoxy-4-isothiocyanatobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 165.22 g/mol | CAS Common Chemistry |
| 165.217 g/mol | RDKit | |
| 165.21 g/mol | chempirical lib | |
| Boiling Point | 280.5 °C | CAS Common Chemistry |
| Canonical SMILES | S=C=NC1=CC=C(OC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7NOS/c1-10-8-4-2-7(3-5-8)9-6-11/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VRPQCVLBOZOYCG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 18 °C | CAS Common Chemistry |
| Name | 4-Methoxyphenyl isothiocyanate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 21.59 Ų | RDKit |
| LogP | 2.4295 | RDKit |
| Molar Refractivity | 47.68000000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 165.024834844 g/mol | RDKit |
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
Convert
Quick conversion
MW = 165.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7NOS.
