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4-Methoxybenzyl Isothiocyanate
CAS: 3694-57-3 | C9H9NOS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3694-57-3
Molecular Formula:
C9H9NOS
Molecular Mass:
179.24 g/mol
Names and Synonyms:
4-Methoxybenzyl Isothiocyanate
Benzene, 1-(isothiocyanatomethyl)-4-methoxy-
Isothiocyanic acid, p-methoxybenzyl ester
1-(Isothiocyanatomethyl)-4-methoxybenzene
p-Methoxybenzyl isothiocyanate
4-Methoxybenzyl isothiocyanate
α-Isothiocyanato-p-methoxytoluene
1-Isothiocyanatomethyl-4-methoxybenzene
Identifiers:
SMILES:
COc1ccc(CN=C=S)cc1
InChI:
InChI=1S/C9H9NOS/c1-11-9-4-2-8(3-5-9)6-10-7-12/h2-5H,6H2,1H3
Key Properties
Boiling Point
133 °C @ Press: 0.7 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 | 179.24 g/mol | CAS Common Chemistry |
| 179.244 g/mol | RDKit | |
| 179.040484908 g/mol | RDKit | |
| Boiling Point | 133 °C @ Press: 0.7 Torr | CAS Common Chemistry |
| Canonical SMILES | S=C=NCC1=CC=C(OC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NOS/c1-11-9-4-2-8(3-5-9)6-10-7-12/h2-5H,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IMFQYAJJXFXVMM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Methoxybenzyl isothiocyanate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 21.59 Ų | RDKit |
| LogP | 2.298 | RDKit |
| Molar Refractivity | 51.724000000000025 | RDKit |
