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Molecule
Benzoic Acid, 3-Isothiocyanato-, Methyl Ester
CAS: 3125-66-4 · C9H7NO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3125-66-4
- Molecular Formula
- C9H7NO2S
- Molecular Mass
- 193.23 g/mol
Identifiers
CAS Registry Number
3125-66-4
SMILES
COC(=O)c1cccc(N=C=S)c1
InChI Key
NQXFZEJJHPUMMF-UHFFFAOYSA-N
InChI
InChI=1S/C9H7NO2S/c1-12-9(11)7-3-2-4-8(5-7)10-6-13/h2-5H,1H3
Names and Synonyms
- Benzoic Acid, 3-Isothiocyanato-, Methyl Ester Synonym
- Benzoic acid, 3-isothiocyanato-, methyl ester Synonym
- Benzoic acid, m-isothiocyanato-, methyl ester Synonym
- Methyl 3-isothiocyanatobenzoate Synonym
- 3-Methoxycarbonylphenylisothiocyanate Synonym
- 3-Isothiocyanatobenzoic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 193.23 g/mol | CAS Common Chemistry |
| 193.22699999999998 g/mol | RDKit | |
| 193.227 g/mol | RDKit | |
| 193.22 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC)C=1C=CC=C(N=C=S)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H7NO2S/c1-12-9(11)7-3-2-4-8(5-7)10-6-13/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NQXFZEJJHPUMMF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzoic acid, 3-isothiocyanato-, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 38.66 Ų | RDKit |
| LogP | 2.2074999999999996 | RDKit |
| 2.2075 | RDKit | |
| Molar Refractivity | 52.46750000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 193.019749464 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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 = 193.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H7NO2S.
