Grundinformationen
- Standard-SMILES
COc1ccccc1S- InChIKey
DSCJETUEDFKYGN-UHFFFAOYSA-N- Summenformel
- C7H8OS
- Durchschnittliche Molmasse
- 140,2 g/mol
- Monoisotopische Masse
- 140,02958588
Überblick
2-Methoxybenzenethiol is a thiol.
Namen und Bezeichner
- Bevorzugter Name
- Thioguaiacol
- IUPAC
- 2-methoxybenzenethiol
- Lokaler Name
- 2-Methoxythiophenol
- Englischer Name
- 2-Methoxybenzenethiol
- Summenformel
- C7H8OS
- Molmasse
- 140.2
Namen und Synonyme
2-Methoxybenzenethiol2-Methoxythiophenol7217-59-6ThioguaiacolBenzenethiol, 2-methoxy-o-Methoxybenzenethiol2-methoxybenzene-1-thiol2-MercaptoanisoleBENZENETHIOL, o-METHOXY-EINECS 230-605-7BRN 204217890HAL41673
Weitere Namen anzeigen
ortho-thioguaiacolO-METHOXYTHIOPHENOL2-Methoxythiophenole2-methoxy-benzenethioo-methoxy-benzenethio
DTXSID0064595FEMA NO. 4159DSCJETUEDFKYGN-UHFFFAOYSA-4-06-00-05633 (Beilstein Handbook Reference)RefChem:897808DTXCID50472492-MERCAPTOANISOLE [FHFI]230-605-7
Datenbank-Bezeichner
- CAS
7217-59-6- PubChem CID
- 23642
- DTXSID
DTXSID0064595- ChEMBL
CHEMBL333973- ChEBI
CHEBI:173586- UNII
- 90HAL41673
- EC Number
- 230-605-7
- Nikkaji
- J149.909B
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,3
- Polarare Oberfläche (TPSA)
- 10,2 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 9
- Formalladung
- 0
- Komplexität
- 85
Experimentelle und physikochemische Eigenschaften
SpringerMaterials PropertiesDiamagnetic susceptibility
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.137-1.149
Flavoring AgentsEU Flavoring substances
Solubility
Practically insoluble or insoluble in water
Soluble (in ethanol)
Boiling Point
99.00 °C. @ 8.00 mm Hg
225-228 °C
Refractive Index1.589-1.595
Physical DescriptionColourless to yellowish liquid; Pungent, onion aroma
Physikochemische Eigenschaften
- Schmelzpunkt
- 306.7 · 306.7-313.7 °C (decomp)
- Siedepunkt
- 99 °C/8 · 99 °C/8 mmHg (lit.)
- Dichte
- 1.152 g/mL · 1.152 g/mL at 25 °C (lit.)
- Brechungsindex
- 20 · n20/D 1.591(lit.)
- FEMA
- 4159 · 4159 | 2-MERCAPTOANISOLE
- Flammpunkt
- 204 °F · 204 °F
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- Löslichkeit
- 2 O: · H2O: insoluble
- pka
- 6.62 · 6.62±0.43(Predicted)
- Aggregatzustand
- Liquid
- Wichte
- 1.152 · 1.152
- Farbe
- Clear yellow
- Geruch (Odor)
- 1 % · at 1.00 % in propylene glycol. meaty smoked sausage powdery sweet spicy phenolic sulfurous
- Geruchsart
- meaty
- Biologische Quelle
- synthetic
- Wasserlöslichkeit
- 2 O: · H2O: insolublealcohol: soluble
- JECFA Number
- 1666 · 1666
- BRN
- 2042178 · 2042178
- Stabilität
- Moisture Sensitive
- Major Application
- flavors and fragrances
- InChI
- 1S/C7H8OS/c1-8-6-4-2-3-5-7(6)9/h2-5,9H,1H3
- InChIKey
- DSCJETUEDFKYGN-UHFFFAOYSA-N
- SMILES
- COc1ccccc1S
- LogP
- 204 °F · 204.00 °F. TCC
- CAS Datenbank
- 7217 · 7217-59-6(CAS DataBase Reference)
- EPA chemische Informationen
- 2 · Benzenethiol, 2-methoxy- (7217-59-6)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 292 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory Information
Chemical: Benzenethiol, 2-methoxy-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Benzenethiol, 2-methoxy-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Sicherheitsdaten
- F
- 10-13-23
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- 3334
- hs_code
- 29309090
- RTECS-Nr.
- DC1790000
- risk_code
- 22-36/37/38
- hazard_code
- Xn,Xi
- hazard_note
- Harmful/Stench
- safety_code
- 26-36/37-37/39
- hazard_class
- IRRITANT, STENCH
- Speicherklasse
- 10 - Combustible liquids
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsCytoplasm
Verwendung und Herstellung
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationBenzenethiol, 2-methoxy-: ACTIVE
Anwendungen
OccurrenceReported found in coffee.
Verwenden2-Methoxythiophenol is used in the synthesis of berberine-thiophenyl hybrids as multifunctional agents. Inhibition of acetylcholinesterase, butyrylcholinesterase and AB aggregation antioxidant activity.
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