compound introduction
苯甲硫醚是一种芳基硫醚，是硫酚中巯基的氢被甲基取代的产物。它是苯类化合物，也是一种芳基硫醚。它与硫酚有功能相关性。
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methylsulfanylbenzene
Dangerous GoodsCAS number：100-68-5 molecular formula：C7H8S
overview
Specs
| Chinese alias | 茴香硫醚 | 苯甲硫醚 | 硫代苯甲醚 | ||
| English alias | MPS | Anisole, thio- | METHYLPHENYLSULFIDE | FT-0631526 | Methyl phenyl sulfide, >=99% | Sulfide, methyl phenyl | methyl(phenyl)sulfide | Sulfide, methyl phenyl (6CI,8CI) | MFCD00008559 | FEMA 3873 | Phenyl methyl sulfide | (Methylsulfanyl)benzene # | AKO | ||
| CAS number | 100-68-5 | molecular formula | C7H8S |
| molecular weight | 124.21 | Exact mass | ≥99% |
| PSA | 25.3 | logp | 2.7 |
numbering system
| CAS | 100-68-5 |
| UNII | BB4K737YF4 |
| HMDB ID | HMDB0034448 |
| ChEBI ID | 134281 |
| Wikidata | Q9087778 |
| ChEMBL ID | CHEMBL192899 |
| Wikipedia | Thioanisole |
| NSC Number | NSC Number: NSC57916 |
| FEMA Number | 3873 |
| PubChem CID | 7520 |
| JECFA Number | 459 |
| Nikkaji Number | J3.592K |
| DSSTox Substance ID | DTXSID8059217 |
| Metabolomics Workbench ID | 46551 |
| European Community (EC) Number | 202-878-2 |
| PubChem Reference Collection SID | 505814404 |
| MEP ID | _25Q1B4416 |
physicochemical properties
| LogP | 2.74 |
| XLogP3 | 2.7 |
| Density | 0.958-0.968 |
| Complexity | 55.4 |
| Exact Mass | 124.03467143 |
| Solubility | insoluble in water; soluble in alcohol and oil |
| Boiling Point | 188.00 to 193.00 °C. @ 760.00 mm Hg |
| Formal Charge | 0 |
| Melting Point | -15 °C |
| Food Additives | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Chemical Classes | Other Classes -> Sulfur Compounds |
| Flavoring Agents | EU Flavoring substances |
| Heavy Atom Count | 8 |
| Molecular Weight | 124.21 |
| Refractive Index | 1.532-1.551 |
| Monoisotopic Mass | 124.03467143 |
| Isotope Atom Count | 0 |
| Physical Description | colourless or slightly yellow liquid with unpleasant odour |
| Rotatable Bond Count | 1 |
| Kovats Retention Index | Standard polar: 1574 |
| Hydrogen Bond Donor Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Topological Polar Surface Area | 25.3 Ų |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
Safety information
Hazards Summary：
Safe when used as a flavoring agent in food; [JECFA] An irritant; Harmful by ingestion; [Alfa Aesar MSDS] See Benzyl methyl sulfide.
Regulatory Information：
New Zealand EPA Inventory of Chemical Status: Methyl phenyl sulphide: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and Categories：
Hazardous to the aquatic environment (Long-term) - Category 2
Production methods and uses
purpose
Uses：
Sources/Uses: Used as flavoring agent or adjuvant; [FDA]
Use Classification：
Flavouring Agent -> FLAVOURING_AGENT; -> JECFA Functional Classes
Related
upstream information
No upstream information yet
downstream information
No downstream information yet
MSDS
Found 1 shareMSDS
100-68-5 | Thioanisole.pdf
