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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
Names and Synonyms:
4-Methoxyphenyl Isothiocyanate
Benzene, 1-isothiocyanato-4-methoxy-
Isothiocyanic acid, p-methoxyphenyl ester
1-Isothiocyanato-4-methoxybenzene
p-Anisyl isothiocyanate
4-Methoxyphenyl isothiocyanate
4-Anisyl isothiocyanate
p-Methoxyphenyl isothiocyanate
4-(Isothiocyanato)anisole
NSC 77713
4-Isothiocyanato-1-methoxybenzene
1-Methoxy-4-isothiocyanatobenzene
Identifiers:
SMILES:
COc1ccc(N=C=S)cc1
InChI:
InChI=1S/C8H7NOS/c1-10-8-4-2-7(3-5-8)9-6-11/h2-5H,1H3
Key Properties
Boiling Point
280.5 °C
CAS Common Chemistry
Melting Point
18 °C
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 | 165.22 g/mol | CAS Common Chemistry |
| 165.217 g/mol | RDKit | |
| 165.024834844 g/mol | RDKit | |
| 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 | RDKit |
