4-Methoxybenzolthiol

4-Methoxybenzenethiol

HCID 12765CAS 696-63-9

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Grundinformationen

Standard-SMILES: COc1ccc(S)cc1
InChIKey: NIFAOMSJMGEFTQ-UHFFFAOYSA-N
Summenformel: C7H8OS
Durchschnittliche Molmasse: 140,2 g/mol
Monoisotopische Masse: 140,02958588

Namen und Bezeichner

Bevorzugter Name: 4-Methoxybenzenethiol
IUPAC: 4-methoxybenzenethiol
Lokaler Name: 4-Methoxybenzolthiol
Englischer Name: 4-METHOXYBENZENETHIOL
Summenformel: C7H8OS
Molmasse: 140.2

Namen und Synonyme

4-Methoxybenzenethiol4-MethoxythiophenolBenzenethiol, 4-methoxy-p-Methoxybenzenethiol4-methoxybenzene-1-thiol4-MercaptoanisoleBENZENETHIOL, p-METHOXY-p-methoxythiophenolpara-MethoxybenzenethiolNSC 100727EINECS 211-799-24-methoxyphenylthiol

Weitere Namen anzeigen

2-Mercaptoanisolpara-thioguaiacol4-METHOXYBENZENETHIOp-methoxy-benzenethio

p-Methoxy thiophenolBRN 144691068N68LMU0GP-MERCAPTOANISOLEP-METHOXYPHENYLTHIOLNSC-100727UNII-68N68LMU0GMETHOXYBENZENETHIOL, 4-

Datenbank-Bezeichner

CAS: 696-63-9
PubChem CID: 12765
DTXSID: DTXSID60219873
ChEMBL: CHEMBL119636
UNII: 68N68LMU0G
EC Number: 211-799-2
Nikkaji: J54.510D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,3
Polarare Oberfläche (TPSA): 10,2 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 9
Formalladung: 0
Komplexität: 77

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesChemical shift

Physikochemische Eigenschaften

Schmelzpunkt: 291.7 · 291.7-295.8 °C (decomp)
Siedepunkt: 100 · 100-103 °C/13 mmHg (lit.)
Dichte: 1.14 g/mL · 1.14 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.5831(lit.)
Flammpunkt: 205 °F · 205 °F
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
Löslichkeit: Not miscible or difficult to mix.
pka: 6.76 · 6.76±0.10(Predicted)
Aggregatzustand: Liquid
Wichte: 1.14 · 1.140
Farbe: Clear colorless to light yellow
BRN: 1446910 · 1446910
InChI: 1S/C7H8OS/c1-8-6-2-4-7(9)5-3-6/h2-5,9H,1H3
InChIKey: NIFAOMSJMGEFTQ-UHFFFAOYSA-N
SMILES: COc1ccc(S)cc1
LogP: 2.32 · 2.320 (est)
CAS Datenbank: 696 · 696-63-9(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (98.2%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 56 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

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

Hazard Classes and CategoriesAcute Tox. 4 (98.2%)

Sicherheitsdaten

F: 10-13-23
wgk: 3
ridadr: UN 2810 6.1/PG 3
hs_code: 29309090
RTECS-Nr.: DC1800000
risk_code: 20/21/22-36/37/38-22
hazard_code: Xn,Xi
hazard_note: Harmful/Stench
safety_code: 26-36/37-37/39
hazard_class: IRRITANT, STENCH
packing_group: III
Speicherklasse: 10 - Combustible liquids
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden4-Methoxythiophenol is used in preparing samples for self-assembled monolayers (SAMs) characterization and to study SAMs effect on both n- and p-channel organic thin film transistors. It is also used in cesium fluoride-Celite catalyzed preparation of thioethers and thioesters.