Back to Search
Benzoic Acid, 4-Isothiocyanato-, Ethyl Ester
CAS: 1205-06-7 | C10H9NO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1205-06-7
Molecular Formula:
C10H9NO2S
Molecular Mass:
207.25 g/mol
Names and Synonyms:
Benzoic Acid, 4-Isothiocyanato-, Ethyl Ester
Benzoic acid, 4-isothiocyanato-, ethyl ester
Benzoic acid, p-isothiocyanato-, ethyl ester
4-Carbethoxyphenyl isothiocyanate
4-(Ethoxycarbonyl)phenyl isothiocyanate
p-Carbethoxyphenyl isothiocyanate
Ethyl 4-isothiocyanatobenzoate
NSC 294821
4-Isothiocyanatobenzoic acid ethyl ester
Identifiers:
SMILES:
CCOC(=O)c1ccc(N=C=S)cc1
InChI:
InChI=1S/C10H9NO2S/c1-2-13-10(12)8-3-5-9(6-4-8)11-7-14/h3-6H,2H2,1H3
Key Properties
Boiling Point
123-127 °C @ Press: 0.1 Torr
CAS Common Chemistry
Melting Point
98 °C
CAS Common Chemistry
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 | 207.25 g/mol | CAS Common Chemistry |
| 207.254 g/mol | RDKit | |
| 207.035399528 g/mol | RDKit | |
| Boiling Point | 123-127 °C @ Press: 0.1 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C1=CC=C(N=C=S)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H9NO2S/c1-2-13-10(12)8-3-5-9(6-4-8)11-7-14/h3-6H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MLOJHUCMCKBDLV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 98 °C | CAS Common Chemistry |
| Name | Benzoic acid, 4-isothiocyanato-, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 38.66 Ų | RDKit |
| LogP | 2.597600000000001 | RDKit |
| Molar Refractivity | 57.08450000000003 | RDKit |
