100-53-8
Product Name:
Benzyl mercaptan
Formula:
C7H8S
Synonyms:
α-Toluenethiol;α-Tolyl mercaptan;Benzenemethanethiol
Inquiry
CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Cream to white solid; [Hawley] Colorless liquid; [Merck Index] Colorless liquid; [MSDSonline] |
|---|---|
| Color/Form | Colorless liquid |
| Odor | Repulsive, garlic-like odor |
| Taste | FLAVOR THRESHOLD VALUES OF BENZYL MERCAPTAN IN WATER: 1.0 UG/L. /FROM TABLE/ |
| Boiling Point | 194-195 °C |
| Melting Point | -30 °C |
| Flash Point | 158 °F (70 °C)(Closed cup) |
| Solubility | Slightly soluble in carbon tetrachloride; soluble in carbon disulfide; very soluble in ethanol and ether |
| Density | 1.058 at 20 °C |
| Vapor Density | 4.28 (Air= 1) |
| Vapor Pressure | 0.47 [mmHg] |
| Decomposition | When heated to decomposition and on contact with acid or acid fumes it emits highly toxic fumes of /sulfur oxides/. |
| Odor Threshold | Odor Threshold Low: 0.0026 [mmHg] Odor Threshold High: 0.04 [mmHg] Odor threshold from CHEMINFO |
| Refractive Index | Index of refraction = 1.5751 at 20 °C/D |
| Kovats Retention Index | 1067 |
| Other Experimental Properties | VAP: 71.8 mm Hg at 120.766 °C (observed) |
| Chemical Classes | Other Classes -> Thiols |
SAFETY INFORMATION
| Signal word | Danger |
|---|---|
| Pictogram(s) |
 Skull and Crossbones Acute Toxicity GHS06  Environment GHS09 |
| GHS Hazard Statements |
H302:Acute toxicity,oral H330:Acute toxicity,inhalation H410:Hazardous to the aquatic environment, long-term hazard |
| Precautionary Statement Codes |
P260:Do not breathe dust/fume/gas/mist/vapours/spray. P264:Wash hands thoroughly after handling. P264:Wash skin thouroughly after handling. P270:Do not eat, drink or smoke when using this product. P273:Avoid release to the environment. P301+P312:IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell. |
COMPUTED DESCRIPTORS
| Molecular Weight | 124.21 g/mol |
|---|---|
| XLogP3 | 2.4 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| Exact Mass | 124.03467143 g/mol |
| Monoisotopic Mass | 124.03467143 g/mol |
| Topological Polar Surface Area | 1 Ų |
| Heavy Atom Count | 8 |
| Formal Charge | 0 |
| Complexity | 55.4 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
Benzyl thiol is a thiol that is toluene in which one of the methyl hydrogens has been replaced by a sulfanyl group. It has a role as a plant metabolite. It is a thiol and a member of benzenes. It derives from a hydride of a toluene.