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Molecule
4-Methoxybenzyl Isothiocyanate
CAS: 3694-57-3 · C9H9NOS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3694-57-3
- Molecular Formula
- C9H9NOS
- Molecular Mass
- 179.24 g/mol
Identifiers
CAS Registry Number
3694-57-3
SMILES
COc1ccc(CN=C=S)cc1
InChI Key
IMFQYAJJXFXVMM-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NOS/c1-11-9-4-2-8(3-5-9)6-10-7-12/h2-5H,6H2,1H3
Names and Synonyms
- 4-Methoxybenzyl Isothiocyanate Systematic Name
- Benzene, 1-(isothiocyanatomethyl)-4-methoxy- Synonym
- Isothiocyanic acid, p-methoxybenzyl ester Synonym
- 1-(Isothiocyanatomethyl)-4-methoxybenzene Synonym
- p-Methoxybenzyl isothiocyanate Synonym
- 4-Methoxybenzyl isothiocyanate Synonym
- α-Isothiocyanato-p-methoxytoluene Synonym
- 1-Isothiocyanatomethyl-4-methoxybenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 179.24 g/mol | CAS Common Chemistry |
| 179.244 g/mol | RDKit | |
| 179.237 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 179.040484908 g/mol | RDKit |
| Boiling Point | 133 °C @ 0.7 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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100
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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 = 179.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9NOS.
