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Molecule
1-Isothiocyanato-3-Methoxybenzene
CAS: 3125-64-2 · C8H7NOS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3125-64-2
- Molecular Formula
- C8H7NOS
- Molecular Mass
- 165.22 g/mol
Identifiers
CAS Registry Number
3125-64-2
SMILES
COc1cccc(N=C=S)c1
InChI Key
WHBYCPUKGYEYFU-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NOS/c1-10-8-4-2-3-7(5-8)9-6-11/h2-5H,1H3
Names and Synonyms
- 1-Isothiocyanato-3-Methoxybenzene Synonym
- Benzene, 1-isothiocyanato-3-methoxy- Synonym
- Isothiocyanic acid, m-methoxyphenyl ester Synonym
- 1-Isothiocyanato-3-methoxybenzene Synonym
- m-Methoxyphenyl isothiocyanate Synonym
- 3-Methoxyphenyl isothiocyanate Synonym
- m-Anisyl isothiocyanate Synonym
- 3-Anisyl isothiocyanate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 165.22 g/mol | CAS Common Chemistry |
| 165.21699999999998 g/mol | RDKit | |
| 165.217 g/mol | RDKit | |
| 165.21 g/mol | chempirical lib | |
| Density | 1.15 g/cm³ | CAS Common Chemistry |
| 1.145 g/cm3 @ 30 °C | CAS Common Chemistry | |
| Canonical SMILES | S=C=NC1=CC=CC(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7NOS/c1-10-8-4-2-3-7(5-8)9-6-11/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WHBYCPUKGYEYFU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Isothiocyanato-3-methoxybenzene | 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 | 2.429500000000001 | RDKit |
| 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 |
| Boiling Point | 105-106 °C @ 0.45 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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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Quick conversion
MW = 165.22 g/mol; density = 1.150 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7NOS.
