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Molecule
2-Mercaptobenzenemethanol
CAS: 4521-31-7 · C7H8OS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4521-31-7
- Molecular Formula
- C7H8OS
- Molecular Mass
- 140.21 g/mol
Identifiers
CAS Registry Number
4521-31-7
SMILES
OCc1ccccc1S
InChI Key
FYWFCRHZXORPFH-UHFFFAOYSA-N
InChI
InChI=1S/C7H8OS/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2
Names and Synonyms
- 2-Mercaptobenzenemethanol Systematic Name
- Benzenemethanol, 2-mercapto- Synonym
- Benzyl alcohol, o-mercapto- Synonym
- 2-Mercaptobenzenemethanol Synonym
- o-Mercaptobenzyl alcohol Synonym
- Thiosalicyl alcohol Synonym
- 2-Mercaptobenzyl alcohol Synonym
- o-(Hydroxymethyl)benzenethiol Synonym
- 2-(Hydroxymethyl)benzenethiol Synonym
- 2-Sulfanylbenzenemethanol Synonym
- 2-(Hydroxymethyl)thiophenol Synonym
- (2-Mercaptophenyl)methanol Synonym
- (2-Sulfanylphenyl)methanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 140.21 g/mol | CAS Common Chemistry |
| 140.207 g/mol | RDKit | |
| 140.2 g/mol | chempirical lib | |
| Boiling Point | 85 °C @ Press: 1 x 10-3 Torr | CAS Common Chemistry |
| Canonical SMILES | OCC=1C=CC=CC1S | CAS Common Chemistry |
| InChI | InChI=1S/C7H8OS/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=FYWFCRHZXORPFH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 30-31 °C | CAS Common Chemistry |
| Name | 2-Mercaptobenzenemethanol | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 1.4676 | RDKit |
| Molar Refractivity | 39.61680000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 140.029585876 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
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20
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| 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 = 140.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H8OS.
