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Molecule
Benzoic Acid, 4-Isothiocyanato-, Ethyl Ester
CAS: 1205-06-7 · C10H9NO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1205-06-7
- Molecular Formula
- C10H9NO2S
- Molecular Mass
- 207.25 g/mol
Identifiers
CAS Registry Number
1205-06-7
SMILES
CCOC(=O)c1ccc(N=C=S)cc1
InChI Key
MLOJHUCMCKBDLV-UHFFFAOYSA-N
InChI
InChI=1S/C10H9NO2S/c1-2-13-10(12)8-3-5-9(6-4-8)11-7-14/h3-6H,2H2,1H3
Names and Synonyms
- Benzoic Acid, 4-Isothiocyanato-, Ethyl Ester Synonym
- Benzoic acid, 4-isothiocyanato-, ethyl ester Synonym
- Benzoic acid, p-isothiocyanato-, ethyl ester Synonym
- 4-Carbethoxyphenyl isothiocyanate Synonym
- 4-(Ethoxycarbonyl)phenyl isothiocyanate Synonym
- p-Carbethoxyphenyl isothiocyanate Synonym
- Ethyl 4-isothiocyanatobenzoate Synonym
- NSC 294821 Synonym
- 4-Isothiocyanatobenzoic acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 207.25 g/mol | CAS Common Chemistry |
| 207.254 g/mol | RDKit | |
| 207.247 g/mol | chempirical lib | |
| 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 |
| 2.5976 | RDKit | |
| Molar Refractivity | 57.08450000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 207.035399528 g/mol | RDKit |
| Boiling Point | 123-127 °C @ 0.1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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120
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20
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 = 207.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H9NO2S.
