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Molecule
1-Isothiocyanato-4-Phenoxybenzene
CAS: 3529-87-1 · C13H9NOS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3529-87-1
- Molecular Formula
- C13H9NOS
- Molecular Mass
- 227.29 g/mol
Identifiers
CAS Registry Number
3529-87-1
SMILES
S=C=Nc1ccc(Oc2ccccc2)cc1
InChI Key
ZKITXAAKDFPASL-UHFFFAOYSA-N
InChI
InChI=1S/C13H9NOS/c16-10-14-11-6-8-13(9-7-11)15-12-4-2-1-3-5-12/h1-9H
Names and Synonyms
- 1-Isothiocyanato-4-Phenoxybenzene Synonym
- Benzene, 1-isothiocyanato-4-phenoxy- Synonym
- Isothiocyanic acid, p-phenoxyphenyl ester Synonym
- 1-Isothiocyanato-4-phenoxybenzene Synonym
- 4-Isothiocyanatodiphenyl ether Synonym
- 4-Phenoxyphenyl isothiocyanate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 227.29 g/mol | CAS Common Chemistry |
| 227.288 g/mol | RDKit | |
| 227.281 g/mol | chempirical lib | |
| Canonical SMILES | S=C=NC1=CC=C(OC=2C=CC=CC2)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H9NOS/c16-10-14-11-6-8-13(9-7-11)15-12-4-2-1-3-5-12/h1-9H | CAS Common Chemistry |
| InChI Key | InChIKey=ZKITXAAKDFPASL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 42 °C | CAS Common Chemistry |
| Name | 1-Isothiocyanato-4-phenoxybenzene | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 21.59 Ų | RDKit |
| LogP | 4.213200000000002 | RDKit |
| 4.2132 | RDKit | |
| Molar Refractivity | 67.64400000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 227.040484908 g/mol | RDKit |
| Boiling Point | 143 °C @ 0.2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| 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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MW = 227.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H9NOS.
