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1-Ethoxy-2-Isothiocyanatobenzene
CAS: 23163-84-0 | C9H9NOS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
23163-84-0
Molecular Formula:
C9H9NOS
Molecular Mass:
179.24 g/mol
Names and Synonyms:
1-Ethoxy-2-Isothiocyanatobenzene
Benzene, 1-ethoxy-2-isothiocyanato-
Isothiocyanic acid, o-ethoxyphenyl ester
1-Ethoxy-2-isothiocyanatobenzene
o-Ethoxyphenyl isothiocyanate
2-Ethoxyphenyl isothiocyanate
Identifiers:
SMILES:
CCOc1ccccc1N=C=S
InChI:
InChI=1S/C9H9NOS/c1-2-11-9-6-4-3-5-8(9)10-7-12/h3-6H,2H2,1H3
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 |
| 179.24399999999997 g/mol | RDKit | |
| 179.040484908 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 52.297000000000025 | RDKit |
