CAS 1208-88-4 Benzaldehyde, p-phenylthio- (HCID 71023)

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Grundinformationen

CAS: 1208-88-4
Standard-SMILES: O=Cc1ccc(Sc2ccccc2)cc1
InChIKey: VDNBWBPUFMZCEW-UHFFFAOYSA-N
Summenformel: C13H10OS
Durchschnittliche Molmasse: 214,28 g/mol
Monoisotopische Masse: 214,04523611

Namen und Bezeichner

Bevorzugter Name: Benzaldehyde, p-phenylthio-
IUPAC: 4-phenylsulfanylbenzaldehyde
Lokaler Name: p-(Phenylthio)benzaldehyd
Englischer Name: 4-(PHENYLTHIO)BENZALDEHYDE
Summenformel: C13H10OS
Molmasse: 214.28

Namen und Synonyme

4-(Phenylthio)benzaldehyde1208-88-4p-(Phenylthio)benzaldehydeBenzaldehyde, p-phenylthio-p-PhenylthiobenzaldehydeBRN 2255322EINECS 214-905-5DTXSID901530194-08-00-00308 (Beilstein Handbook Reference)RefChem:561397DTXCID6075510214-905-5

Weitere Namen anzeigen

AKOS B022078ART-CHEM-BB B022078

4-(phenylsulfanyl)benzaldehyde4-phenylsulfanylbenzaldehyde4-Phenylsulfanyl-benzaldehydeBenzaldehyde, 4-(phenylthio)-MFCD016665784-phenylthiobenzaldehyde4-phenylthio benzaldehyde4-(Phenythio)benzaldehde

Datenbank-Bezeichner

CAS: 1208-88-4
PubChem CID: 71023
DTXSID: DTXSID90153019
EC Number: 214-905-5
Nikkaji: J148.954B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,5
Polarare Oberfläche (TPSA): 42,4 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 3
Schwere Atome: 15
Formalladung: 0
Komplexität: 191

Physikochemische Eigenschaften

Schmelzpunkt: 53 · 53-54 °C
Siedepunkt: 136 · 136-138 °C(Press: 0.1 Torr)
Dichte: 1.2 · 1.20±0.1 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
InChI: InChI=1S/C13H10OS/c14-10-11-6-8-13(9-7-11)15-12-4-2-1-3-5-12/h1-10H
InChIKey: VDNBWBPUFMZCEW-UHFFFAOYSA-N
SMILES: C(=O)C1=CC=C(SC2=CC=CC=C2)C=C1
CAS Datenbank: 1208 · 1208-88-4(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

This chemical does not meet GHS hazard criteria for 66.7% (2 of 3) of all reports.

Warning

H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (33.3%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (33.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (33.3%): 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 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 2 of 3 reports by companies.；There is 1 notification provided by 1 of 3 reports by companies with hazard statement code(s).；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.