4-Nitrophenyl methyl sulfide

HCID 96109CAS 701-57-5

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Grundinformationen

Standard-SMILES: CSc1ccc([N+](=O)[O-])cc1
InChIKey: NEZGPRYOJVPJKL-UHFFFAOYSA-N
Summenformel: C7H7NO2S
Durchschnittliche Molmasse: 169,2 g/mol
Monoisotopische Masse: 169,01974964

Namen und Bezeichner

Bevorzugter Name: 4-Nitrophenyl methyl sulfide
IUPAC: 1-methylsulfanyl-4-nitrobenzene
Englischer Name: 4-NITROTHIOANISOLE
Summenformel: C7H7NO2S
Molmasse: 169.2

Namen und Synonyme

4-nitrophenyl methyl sulfideRefChem:5624004-Nitrothioanisole701-57-51-(Methylthio)-4-nitrobenzene1-(Methylsulfanyl)-4-nitrobenzene1-methylsulfanyl-4-nitrobenzeneBenzene, 1-(methylthio)-4-nitro-methyl(4-nitrophenyl)sulfane1-methylsulfanyl-4-nitro-benzeneMFCD00010868NSC-525300

Weitere Namen anzeigen

p-Nitrothioanisole4-Nitrothioanisole>4-Nitrothioanisole 98%Pirtobrutinib Impurity 84-(METHYLTHIO)NITROBENZENEP-(METHYLTHIO)NITROBENZENEMETHYL-4-NITROPHENYL SULFIDEMethyl 4-nitrophenylsulphide

UNII-P24FB793DHMethyl 4-nitrophenyl sulphideP24FB793DH1-methylsulphanyl-4-nitro-benzeneNSC-53158NSC5253001-(Methylsulfanyl)-4-nitrobenzene #Methyl 4-nitrophenyl sulfide

Datenbank-Bezeichner

CAS: 701-57-5
PubChem CID: 96109
DTXSID: DTXSID10220378
ChEMBL: CHEMBL459036
UNII: P24FB793DH
EC Number: 677-868-8
Nikkaji: J29.526D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,4
Polarare Oberfläche (TPSA): 71,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 11
Formalladung: 0
Komplexität: 138

Physikochemische Eigenschaften

Schmelzpunkt: 66 · 66-69 °C (lit.) 68-72 °C (lit.)
Siedepunkt: 140 °C · 140 °C / 2mmHg
Dichte: 1.2391 · 1.2391
Brechungsindex: 1.6401 · 1.6401 (estimate)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: soluble in Toluene
Aggregatzustand: powder to crystal
Farbe: Light yellow to Yellow to Orange
BRN: 1817928 · 1817928
InChI: InChI=1S/C7H7NO2S/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3
InChIKey: NEZGPRYOJVPJKL-UHFFFAOYSA-N
SMILES: C1(SC)=CC=C([N+]([O-])=O)C=C1
CAS Datenbank: 701 · 701-57-5(CAS DataBase Reference)
NIST chemische Informationen: 4 · Methyl 4-nitrophenyl sulphide(701-57-5)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 5 reports by companies from 2 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.