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Molecule
Thiobenzoic Acid
CAS: 98-91-9 · C7H6OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 98-91-9
- Molecular Formula
- C7H6OS
- Molecular Mass
- 138.19 g/mol
Identifiers
CAS Registry Number
98-91-9
SMILES
O=C(S)c1ccccc1
InChI Key
UIJGNTRUPZPVNG-UHFFFAOYSA-N
InChI
InChI=1S/C7H6OS/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)
Names and Synonyms
- Thiobenzoic Acid Common Name
- Benzenecarbothioic acid Synonym
- Benzoic acid, thio- Synonym
- Benzoic acid, thiono- Synonym
- Thiobenzoic acid Synonym
- Benzoyl thiol Synonym
- Monothiobenzoic acid Synonym
- NSC 66502 Synonym
- Benzothioic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 138.19 g/mol | CAS Common Chemistry |
| 138.19099999999997 g/mol | RDKit | |
| 138.191 g/mol | RDKit | |
| 138.184 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Thiobenzoic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(S)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H6OS/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=UIJGNTRUPZPVNG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 24 °C | CAS Common Chemistry |
| Name | Thiobenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.7565999999999997 | RDKit |
| 1.7566 | RDKit | |
| 1.67 | chempirical lib | |
| Molar Refractivity | 39.75850000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 138.013935812 g/mol | RDKit |
| Boiling Point | 75 °C @ 3 Torr | CAS Common Chemistry |
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 = 138.19 g/mol. Edit any field — others recompute live.
