Grundinformationen
- Standard-SMILES
CSc1ccccc1- InChIKey
HNKJADCVZUBCPG-UHFFFAOYSA-N- Summenformel
- C7H8S
- Durchschnittliche Molmasse
- 124,21 g/mol
- Monoisotopische Masse
- 124,03467126
Überblick
Thioanisole is an aryl sulfide that is thiophenol in which the hydrogen of the thiol group has been replaced by a methyl group. It is a member of benzenes and an aryl sulfide. It is functionally related to a thiophenol.
Namen und Bezeichner
- Bevorzugter Name
- Thioanisole
- IUPAC
- methylsulfanylbenzene
- Lokaler Name
- Methylphenylsulfid
- Englischer Name
- Thioanisole
- Summenformel
- C7H8S
- Molmasse
- 124.2
Namen und Synonyme
Thioanisole100-68-5Methyl phenyl sulfideThioanisol(Methylthio)benzeneBenzene, (methylthio)-(Methylsulfanyl)benzeneMETHYLPHENYLSULFIDEPhenylthiomethanePhenyl methyl sulfide(1-Thiaethyl)benzeneMethyl phenyl sulphide
Weitere Namen anzeigen
MPSMethyl(phenyl)sulfanePHSMEThioanisole (L)Thioanisole Vetec(TM) reagent grade, 98%FEMA 3873
MethylthiobenzeneMethyl phenylsulfideBB4K737YF4Sulfide, methyl phenyl (6CI,8CI)NSC-57916DTXSID8059217FEMA NO. 3873CHEBI:134281
Datenbank-Bezeichner
- CAS
100-68-5- PubChem CID
- 7520
- DTXSID
DTXSID8059217- ChEMBL
CHEMBL192899- ChEBI
CHEBI:134281- UNII
- BB4K737YF4
- EC Number
- 202-878-2
- Nikkaji
- J3.592K
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,7
- Polarare Oberfläche (TPSA)
- 25,3 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 1
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 8
- Formalladung
- 0
- Komplexität
- 55,4
Experimentelle und physikochemische Eigenschaften
Chemical ClassesOther Classes -> Sulfur Compounds
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
LogP
2.74
2.6
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.958-0.968
Flavoring AgentsEU Flavoring substances
Solubility
0.506 mg/mL at 25 °C
insoluble in water; soluble in alcohol and oil
(in ethanol)
Boiling Point
188.00 to 193.00 °C. @ 760.00 mm Hg
188-193 °C
Melting Point-15 °C
Refractive Index1.532-1.551
Physical Description
Colorless liquid with a stench; [Alfa Aesar MSDS]
Liquid
colourless or slightly yellow liquid with unpleasant odour
Physikochemische Eigenschaften
- Schmelzpunkt
- 15 °C · −15 °C(lit.)
- Siedepunkt
- 188 °C · 188 °C(lit.)
- Dichte
- 1.057 g/mL · 1.057 g/mL at 20 °C(lit.)
- Dampfdruck
- 38.5 Pa · 38.5 Pa (20 °C)
- Brechungsindex
- 20 · n20/D 1.587(lit.)
- FEMA
- 3873 · 3873 | METHYL PHENYL SULFIDE
- Flammpunkt
- 135 °F · 135 °F
- storage temp.
- 30 °C · Store below +30°C.
- Löslichkeit
- 1 mg/l · <1mg/l
- Aggregatzustand
- Liquid
- Wichte
- 1.058 · 1.058
- Farbe
- Clear light yellow to brown-yellow
- Geruch (Odor)
- 0.1 % · at 0.10 % in propylene glycol. toluene solvent spicy woody sawdust
- Geruchsart
- solvent
- Biologische Quelle
- synthetic
- Wasserlöslichkeit
- INSOLUBLE
- JECFA Number
- 459 · 459
- BRN
- 1904179 · 1904179
- Henry's Law Constant
- 4 · 4.0×10-2 mol/(m3Pa) at 25℃, Hine and Mookerjee (1975)
- Dielectric constant
- 4.76 · 4.7599999999999998
- Stabilität
- Stable. Combustible. Incompatible with strong oxidizing agents.
- Major Application
- cleaning productscosmeticsflavors and fragrancesfood and beveragespersonal 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 · 2.9 at 25℃
- CAS Datenbank
- 100 · 100-68-5(CAS DataBase Reference)
- NIST chemische Informationen
- Benzene, (methylthio)-(100-68-5)
- EPA chemische Informationen
- Benzene, (methylthio)- (100-68-5)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Warning
H302 (98.8%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 171 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Warning
H226: Flammable liquid and vapor [Warning Flammable liquids]
Gefahrenhinweise
Regulatory Information
Chemical: Benzene, (methylthio)-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Status: Active Update: 30-09-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/12381
Methyl phenyl sulphide: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummarySafe when used as a flavoring agent in food; [JECFA] An irritant; Harmful by ingestion; [Alfa Aesar MSDS] See Benzyl methyl sulfide.
Hazard Classes and Categories
Acute Tox. 4 (98.8%)
Flammable liquids - Category 3
Sicherheitsdaten
- F
- 13
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 1993 3/PG 3
- hs_code
- 29309070
- RTECS-Nr.
- DA6200000
- risk_code
- 22-36/37/38
- Toxizität
- LD50 orally in Rabbit: 891 mg/kg
- hazard_code
- Xn
- hazard_note
- Harmful/Stench
- safety_code
- 26-36/39-36/37
- hazard_class
- 9
- packing_group
- III
- Speicherklasse
- 10 - Combustible liquids
- Hazard Classifications
- Aquatic Chronic 2Eye Irrit. 2Skin Irrit. 2Skin Sens. 1B
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsMembrane
Verwendung und Herstellung
UsesUsed as flavoring agent or adjuvant; [FDA]
Use Classification
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationBenzene, (methylthio)-: ACTIVE
Anwendungen
BeschreibungThioanisole 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.
OccurrenceReported found in coffee.
VerwendenThioanisole is used in oxidative biotransformations.
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