| Identification | More | [Name]
Thioanisole | [CAS]
100-68-5 | [Synonyms]
FEMA 3873
METHYL PHENYL SULFIDE
METHYLTHIOBENZENE
MPS
PHENYL METHYL SULFIDE
PHSME
THIOANISOL
THIOANISOLE
(1-Thiaethyl)benzene
(Methylsulfanyl)benzene
(methylthio)-benzen
1-Phenyl-1-thiaethane
Anisole, thio-
Methyl phenyl sulphide
methylphdenylsulfide
methylphenylthioether
Phenylthiomethane
Sulfide, methyl phenyl
sulfide,methylphenyl
Methylphenylsulfid | [EINECS(EC#)]
202-878-2 | [Molecular Formula]
C7H8S | [MDL Number]
MFCD00008559 | [Molecular Weight]
124.2 | [MOL File]
100-68-5.mol |
| Chemical Properties | Back Directory | [Appearance]
Colorless to yellow liquid | [Melting point ]
−15 °C(lit.)
| [Boiling point ]
188 °C(lit.)
| [density ]
1.057 g/mL at 20 °C(lit.)
| [vapor pressure ]
38.5 Pa (20 °C) | [FEMA ]
3873 | [refractive index ]
n20/D 1.587(lit.)
| [Fp ]
135 °F
| [storage temp. ]
2-8°C
| [solubility ]
<1mg/l | [form ]
Liquid | [color ]
Clear light yellow to brown-yellow | [Specific Gravity]
1.058 | [Odor]
at 0.10 % in propylene glycol. toluene solvent spicy woody sawdust | [Stability:]
Stable. Combustible. Incompatible with strong oxidizing agents. | [biological source]
synthetic | [Odor Type]
solvent | [Water Solubility ]
INSOLUBLE | [Sensitive ]
Stench | [Detection Methods]
GC,NMR | [JECFA Number]
459 | [BRN ]
1904179 | [Henry's Law Constant]
4.0×10-2 mol/(m3Pa) at 25℃, Hine and Mookerjee (1975) | [Dielectric constant]
4.7599999999999998 | [Major Application]
cleaning products
cosmetics
flavors and fragrances
food and beverages
personal care | [InChI]
1S/C7H8S/c1-8-7-5-3-2-4-6-7/h2-6H,1H3 | [InChIKey]
HNKJADCVZUBCPG-UHFFFAOYSA-N | [SMILES]
CSc1ccccc1 | [LogP]
2.9 at 25℃ | [Uses]
Intermediate, solvent for polymeric systems. | [CAS DataBase Reference]
100-68-5(CAS DataBase Reference) | [NIST Chemistry Reference]
Benzene, (methylthio)-(100-68-5) | [EPA Substance Registry System]
100-68-5(EPA Substance) |
| Safety Data | Back Directory | [Symbol(GHS) ]
 
GHS07,GHS09 | [Signal word ]
Warning | [Hazard statements ]
H302-H315-H317-H411 | [Precautionary statements ]
P261-P264-P273-P280-P301+P312-P302+P352 | [Hazard Codes ]
Xn | [Risk Statements ]
R22:Harmful if swallowed.
R36/37/38:Irritating to eyes, respiratory system and skin . | [Safety Statements ]
S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S36/39:Wear suitable protective clothing and eye/face protection .
S36/37:Wear suitable protective clothing and gloves . | [RIDADR ]
UN 1993 3/PG 3
| [WGK Germany ]
3
| [RTECS ]
DA6200000
| [F ]
13 | [Hazard Note ]
Harmful/Stench | [TSCA ]
Yes | [REACH Registrations]
Active | [HazardClass ]
9 | [PackingGroup ]
III | [HS Code ]
29309070 | [Storage Class]
10 - Combustible liquids | [Hazard Classifications]
Aquatic Chronic 2
Eye Irrit. 2
Skin Irrit. 2
Skin Sens. 1B | [Toxicity]
LD50 orally in Rabbit: 891 mg/kg |
| Questions And Answer | Back Directory | [Uses]
- Thioanisole is an important raw material of light curing initiator UV-907.
- High efficiency startup agent, used for acid catalytic cracking of N-Z and protective groups of O-benzyl and O-methyl.
- Thioanisole is used as pesticide, medicine, dye intermediate.
| [Use Restriction]
FEMA(mg/kg)：Baked products 0.06 ~ 1; non-alcoholic beverages 0.2～2.0 ; grease0.01～0.04 ; gelatin, pudding, sauce, 0.1～1.0 ; meat products 0.4～4.0; seasoning spices0.5～1.0.
|
| Hazard Information | Back Directory | [Description]
Thioanisole(100-68-5) is a chiral organosulfide with a wide range of uses in the chemical, pharmaceutical, flavour and fragrance and food industries. Its use in combination with biocatalysts in immobilised cells eliminates the 2-day preparation phase and results in complete bioconversion of thioanisole within 24 hours. Degradative halogenation of thioanisoles by iodine at temperatures between 100 and 150°C produces diphenyl sulfide, diphenyl disulfide, thianthrene and trimethylsulfonium iodide, as well as small amounts of hydrogen sulfide, hydrogen iodide, iodomethane and dimethyl sulfide.
| [Chemical Properties]
Colorless to yellow liquid | [Chemical Properties]
Methyl phenyl sulfide has an unpleasant odor. | [Occurrence]
Reported found in coffee. | [Definition]
ChEBI: Thioanisole(100-68-5) is an aryl sulfide that is thiophenol in which the hydrogen of the thiol group has been replaced by a methyl group. It is an aryl sulfide and a member of benzenes. It is functionally related to a thiophenol.
| [Aroma threshold values]
Aroma characteristics at 0.1% EtoH: toluene solvent, spicy, pungent, woody sawdust. | [Taste threshold values]
Taste characteristics at .02 to 0.5 ppm: solventy, woody, roasted coffee. | [Synthesis Reference(s)]
Journal of the American Chemical Society, 112, p. 186, 1990 DOI: 10.1021/ja00157a030
The Journal of Organic Chemistry, 33, p. 4290, 1968 DOI: 10.1021/jo01275a070 | [Flammability and Explosibility]
Nonflammable |
|
| Company Name: |
J & K SCIENTIFIC LTD.
|
| Telephone: |
18210857532 18210857532 |
| Website: |
https://www.jkchemical.com |
| Company Name: |
Alfa Aesar
|
| Telephone: |
400-6106006 |
| Website: |
http://chemicals.thermofisher.cn |
| Company Name: |
Energy Chemical
|
| Telephone: |
400-0056266 |
| Website: |
www.energy-chemical.com |
|