4-(Methylthio)benzaldehyd

4-(Methylthio)benzaldehyde

HCID 76985CAS 3446-89-7

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: CSc1ccc(C=O)cc1
InChIKey: QRVYABWJVXXOTN-UHFFFAOYSA-N
Summenformel: C8H8OS
Durchschnittliche Molmasse: 152,22 g/mol
Monoisotopische Masse: 152,02958588

Namen und Bezeichner

Bevorzugter Name: 4-(Methylthio)benzaldehyde
IUPAC: 4-methylsulfanylbenzaldehyde
Lokaler Name: 4-(Methylthio)benzaldehyd
Englischer Name: 4-(Methylthio)benzaldehyde
Summenformel: C8H8OS
Molmasse: 152.21

Namen und Synonyme

4-(Methylthio)benzaldehyde4-methylsulfanylbenzaldehydeBenzaldehyde, 4-(methylthio)-p-Methylthiobenzaldehyde4-(Methylmercapto)benzaldehydeUNII-1TVQ11BIY81TVQ11BIY8DTXSID0033047p-MethylmercaptobenzaldehydeEINECS 222-365-74-methanethiobenzaldehydeDTXCID8013047

Weitere Namen anzeigen

MTAD4-ALDEHYDE THIOANISOLEP-(METHYLTHIO)BENZALDEHYDE4-(Methylsulfanyl)benzaldehydethio)benzaLAKOS BBS-000031734-Thioanisaldehyde4-Formylthioanisole

QRVYABWJVXXOTN-UHFFFAOYSA-4-METHANESULFANYLBENZALDEHYDEBENZALDEHYDE, P-(METHYLTHIO)-METHYL 4-FORMYLPHENYL THIOETHERRefChem:97509222-365-7InChI=1/C8H8OS/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3QRVYABWJVXXOTN-UHFFFAOYSA-N

Datenbank-Bezeichner

CAS: 3446-89-7
PubChem CID: 76985
DTXSID: DTXSID0033047
ChEMBL: CHEMBL1556223
UNII: 1TVQ11BIY8
EC Number: 222-365-7
Nikkaji: J208.714F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2
Polarare Oberfläche (TPSA): 42,4 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 10
Formalladung: 0
Komplexität: 106

Physikochemische Eigenschaften

Schmelzpunkt: 6 °C · 6 °C
Siedepunkt: 86 · 86-90 °C1 mm Hg(lit.)
Dichte: 1.144 g/mL · 1.144 g/mL at 25 °C(lit.)
Brechungsindex: 20 · n20/D 1.646(lit.)
Flammpunkt: 230 °F · >230 °F
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
Löslichkeit: Chloroform (Slightly), Methanol (Slightly)
Aggregatzustand: Liquid
Wichte: 1.144 · 1.144
Farbe: Clear yellow
Wasserlöslichkeit: Not miscible in water.
BRN: 636158 · 636158
InChI: 1S/C8H8OS/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3
InChIKey: QRVYABWJVXXOTN-UHFFFAOYSA-N
SMILES: [H]C(=O)c1ccc(SC)cc1
LogP: 2.24 at · 2.24 at 30℃
CAS Datenbank: 3446 · 3446-89-7(CAS DataBase Reference)
NIST chemische Informationen: 4 · Benzaldehyde, 4-(methylthio)-(3446-89-7)
EPA chemische Informationen: 4 · Benzaldehyde, 4-(methylthio)- (3446-89-7)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301 (33.3%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 6 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 13-10-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/19019

Hazard Classes and CategoriesAcute Tox. 3 (33.3%)

Sicherheitsdaten

F: 13
wgk: 3
tsca: TSCA listed
ridadr: UN 3334
hs_code: 29309070
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant/Stench
safety_code: 23-24/25-36-26-7/9
Speicherklasse: 10 - Combustible liquids

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationBenzaldehyde, 4-(methylthio)-: ACTIVE

Anwendungen · 1 Eintrag

Verwenden4-(Methylthio)benzaldehyde is a building block for the synthesis of various pharmaceutical and biologically active compounds. It can be used for the synthesis of sulfur-containing terpyridine ligands. It is the intermediate for the synthesis of a class of pyrrole derivatives showing analgesic/anti-inflammatory activity.