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Molecule
Benzoic Acid, 2-(Methylthio)-, Methyl Ester
CAS: 3704-28-7 · C9H10O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3704-28-7
- Molecular Formula
- C9H10O2S
- Molecular Mass
- 182.24 g/mol
Identifiers
CAS Registry Number
3704-28-7
SMILES
COC(=O)c1ccccc1SC
InChI Key
CPQDZXPLQXZJGF-UHFFFAOYSA-N
InChI
InChI=1S/C9H10O2S/c1-11-9(10)7-5-3-4-6-8(7)12-2/h3-6H,1-2H3
Names and Synonyms
- Benzoic Acid, 2-(Methylthio)-, Methyl Ester Systematic Name
- Benzoic acid, 2-(methylthio)-, methyl ester Synonym
- Benzoic acid, o-(methylthio)-, methyl ester Synonym
- o-(Methylthio)benzoic acid methyl ester Synonym
- Methyl 2-(methylmercapto)benzoate Synonym
- Methyl 2-(methylthio)benzoate Synonym
- Methyl o-(methylthio)benzoate Synonym
- Methyl O-methylthiosalicylate Synonym
- Methyl o-(methoxycarbonyl)phenyl sulfide Synonym
- 2-(Methylthio)benzoic acid methyl ester Synonym
- NSC 130740 Synonym
- 2-Methylsulfanylbenzoic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 182.24 g/mol | CAS Common Chemistry |
| 182.24399999999997 g/mol | RDKit | |
| 182.244 g/mol | RDKit | |
| 182.237 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC)C=1C=CC=CC1SC | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O2S/c1-11-9(10)7-5-3-4-6-8(7)12-2/h3-6H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CPQDZXPLQXZJGF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 66-67 °C | CAS Common Chemistry |
| Name | Benzoic acid, 2-(methylthio)-, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.1951 | RDKit |
| 2.16 | chempirical lib | |
| Molar Refractivity | 49.56250000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 182.04015056 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 = 182.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10O2S.
