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Molecule
1-Ethoxy-2-Isothiocyanatobenzene
CAS: 23163-84-0 · C9H9NOS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 23163-84-0
- Molecular Formula
- C9H9NOS
- Molecular Mass
- 179.24 g/mol
Identifiers
CAS Registry Number
23163-84-0
SMILES
CCOc1ccccc1N=C=S
InChI Key
MAHMRCJOZYLGOW-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NOS/c1-2-11-9-6-4-3-5-8(9)10-7-12/h3-6H,2H2,1H3
Names and Synonyms
- 1-Ethoxy-2-Isothiocyanatobenzene Systematic Name
- Benzene, 1-ethoxy-2-isothiocyanato- Synonym
- Isothiocyanic acid, o-ethoxyphenyl ester Synonym
- 1-Ethoxy-2-isothiocyanatobenzene Synonym
- o-Ethoxyphenyl isothiocyanate Synonym
- 2-Ethoxyphenyl isothiocyanate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 179.24 g/mol | CAS Common Chemistry |
| 179.24399999999997 g/mol | RDKit | |
| 179.244 g/mol | RDKit | |
| 179.237 g/mol | chempirical lib | |
| Canonical SMILES | S=C=NC=1C=CC=CC1OCC | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NOS/c1-2-11-9-6-4-3-5-8(9)10-7-12/h3-6H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MAHMRCJOZYLGOW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Ethoxy-2-isothiocyanatobenzene | 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 | 2.819600000000001 | RDKit |
| 2.8196 | RDKit | |
| Molar Refractivity | 52.297000000000025 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 |
Spectral Data
NMR, IR, and Mass spectral data
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.
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.
