4-Methoxy-α-toluolthiol

4-Methoxy-alpha-toluenethiol

HCID 80407CAS 6258-60-2

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: COc1ccc(CS)cc1
InChIKey: PTDVPWWJRCOIIO-UHFFFAOYSA-N
Summenformel: C8H10OS
Durchschnittliche Molmasse: 154,23 g/mol
Monoisotopische Masse: 154,04523594

Namen und Bezeichner

Bevorzugter Name: 4-Methoxy-alpha-toluenethiol
IUPAC: (4-methoxyphenyl)methanethiol
Lokaler Name: 4-Methoxy-α-toluolthiol
Englischer Name: 4-METHOXYBENZYL MERCAPTAN
Summenformel: C8H10OS
Molmasse: 154.23

Namen und Synonyme

4-Methoxy-alpha-toluenethiolBenzenemethanethiol, 4-methoxy-EINECS 228-393-6RefChem:524649228-393-66258-60-24-Methoxybenzyl mercaptan(4-Methoxyphenyl)methanethiol4-Methoxy Benzylmercaptanp-Methoxybenzylmercaptan4-Methoxybenzenemethanethiolp-Methoxybenzyl Mercaptan

Weitere Namen anzeigen

4-methoxy-α-toluenethiol4-Methoxy-α-toluenethiol4-Methoxy-α-toL4-METHOXYBENZYL MERCp-Methoxy-α-toluenethiolP-Methoxy-A-Toluenethiol

p-Methoxybenzylthiol4-Methoxy-|A-toluenethiolC8H10OSMFCD000048714-methoxybenzylmercaptanp-Methoxy-alpha-toluenethiol9FTY888ZTVp-Methoxy-.alpha.-toluenethiol

Datenbank-Bezeichner

CAS: 6258-60-2
PubChem CID: 80407
DTXSID: DTXSID80211617
ChEMBL: CHEMBL1224560
UNII: 9FTY888ZTV
EC Number: 228-393-6
Nikkaji: J211.483F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,1
Polarare Oberfläche (TPSA): 10,2 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 10
Formalladung: 0
Komplexität: 87,3

Physikochemische Eigenschaften

Siedepunkt: 90 · 90-95 °C/0.5 mmHg (lit.)
Dichte: 1.107 g/mL · 1.107 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.573(lit.)
Flammpunkt: 230 °F · >230 °F
storage temp.: 2 · 2-8°C
Löslichkeit: Chloroform (Slightly), Methanol
Aggregatzustand: Liquid
pka: 9.93 · 9.93±0.10(Predicted)
Farbe: Clear colorless to light yellow
Geruch (Odor): 1 % · at 1.00 % in propylene glycol. sulfurous slightly burnt floral balsamic anise seed
Geruchsart: sulfurous
Wasserlöslichkeit: Not miscible or difficult to mix in water.
BRN: 471686 · 471686
InChI: 1S/C8H10OS/c1-9-8-4-2-7(6-10)3-5-8/h2-5,10H,6H2,1H3
InChIKey: PTDVPWWJRCOIIO-UHFFFAOYSA-N
SMILES: COc1ccc(CS)cc1
LogP: 2.474 · 2.474 (est)
CAS Datenbank: 6258 · 6258-60-2(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H302 (83.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P233, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationBenzenemethanethiol, 4-methoxy-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (83.3%)

Sicherheitsdaten

F: 10-13
wgk: 3
ridadr: UN 3334
hs_code: 29309099
safety_code: 23-24/25
Speicherklasse: 10 - Combustible liquids

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden4-Methoxybenzyl mercaptan is used to synthesize many ω-mercapto amino acids with side-chain lengths ranging from 3-5 methylene units. It is used as an internal standard in the Quantitative determination of wine polyfunctional mercaptans at the level of nanogram per liter.