2,5-Dimethoxythiophenol

HCID 519009CAS 1483-27-8

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Grundinformationen

Standard-SMILES: COc1ccc(OC)c(S)c1
InChIKey: SESUUAOAUZDHHP-UHFFFAOYSA-N
Summenformel: C8H10O2S
Durchschnittliche Molmasse: 170,23 g/mol
Monoisotopische Masse: 170,04015073

Namen und Bezeichner

Bevorzugter Name: 2,5-Dimethoxythiophenol
IUPAC: 2,5-dimethoxybenzenethiol
Englischer Name: 2,5-DIMETHOXYTHIOPHENOL
Summenformel: C8H10O2S
Molmasse: 170.23

Namen und Synonyme

2,5-Dimethoxythiophenol1483-27-8DTXSID30333873RefChem:82923DTXCID40284963626-652-1SESUUAOAUZDHHP-UHFFFAOYSA-N2,5-DimethoxybenzenethiolBenzenethiol, 2,5-dimethoxy-2,5-dimethoxybenzene-1-thiolMFCD000527383,6-dimethoxybenzenethiol

Weitere Namen anzeigen

DiMethoxythiophenol2,5-DIMETHOXYTHIOPHE2,5-DIMETHOXYTHIOPHENE2C5-DIMETHOXYTHIOPHENOL2,5-Dimethoxy thiophenyl2,5-Dimethoxybenzenethiol, 2,5-Dimethoxyphenyl mercaptan

2,5-Dimethoxybenzenethiol #2,5-Dimethoxythiophenol, 98%AKOS009158941CS-W0176972,5-Dimethoxybenzenethiol;FT-0610414DTXSID3033SCHEMBL440122

Datenbank-Bezeichner

CAS: 1483-27-8
PubChem CID: 519009
DTXSID: DTXSID30333873
EC Number: 626-652-1
Nikkaji: J276.686H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,2
Polarare Oberfläche (TPSA): 19,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 11
Formalladung: 0
Komplexität: 119

Physikochemische Eigenschaften

Schmelzpunkt: 248.3 · 248.3-252.0 °C (decomp)
Siedepunkt: 88 · 88-90 °C/0.5 mmHg (lit.)
Dichte: 1.134 g/mL · 1.134 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.5860(lit.)
Flammpunkt: 230 °F · >230 °F
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
Löslichkeit: Chloroform, Methanol
Aggregatzustand: Oil
pka: 6.37 · 6.37±0.48(Predicted)
Farbe: Clear colorless to Pale Yellow
BRN: 1867842 · 1867842
InChI: 1S/C8H10O2S/c1-9-6-3-4-7(10-2)8(11)5-6/h3-5,11H,1-2H3
InChIKey: SESUUAOAUZDHHP-UHFFFAOYSA-N
SMILES: COc1ccc(OC)c(S)c1
LogP: 2.3 · 2.300 (est)
CAS Datenbank: 1483 · 1483-27-8(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (11.4%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (90.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (11.4%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (90.9%)

Sicherheitsdaten

wgk: 3
ridadr: 2810
hs_code: 2930909899
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant/Stench
safety_code: 26-36
hazard_class: 9
packing_group: III
Speicherklasse: 10 - Combustible liquids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

BeschreibungDas 2,5-Dimethoxythiophenol bildet farblose bis schwach gelbe, wasserunlösliche, penetrant riechende Kristalle. Es besitzt nur wissenschaftliches Interesse.

Verwenden2,5-Dimethoxythiophenol is a thiophenol derivative used in the preparation of dihydrofolate reductase inhibitors and potential antitumor agents.