2-(Benzylthio)-3-nitropyridine

HCID 507300

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Grundinformationen

CAS: 69212-31-3
Standard-SMILES: O=[N+]([O-])c1cccnc1SCc1ccccc1
InChIKey: CRGAGHBQCBIQPJ-UHFFFAOYSA-N
Summenformel: C12H10N2O2S
Durchschnittliche Molmasse: 246,29 g/mol
Monoisotopische Masse: 246,04629874

Namen und Bezeichner

Bevorzugter Name: 2-(Benzylthio)-3-nitropyridine
IUPAC: 2-benzylsulfanyl-3-nitropyridine
Englischer Name: 2-(BENZYLTHIO)-3-NITROPYRIDINE
Summenformel: C12H10N2O2S
Molmasse: 246.29

Namen und Synonyme

2-(Benzylthio)-3-nitropyridineRefChem:459815684-695-169212-31-32-benzylsulfanyl-3-nitropyridine3-Nitro-2-benzylsulfanylpyridine2-benzylsulfanyl-3-nitro-pyridine2-(benzylsulfanyl)-3-nitropyridineMFCD00209547MLS001181566DTXSID509638383-nitro-2-(phenylmethylthio)pyridine

Weitere Namen anzeigen

2-(BENZYLTHIO)-3-NITROPYRIDINE ISO 9001：2015 REACH

CCG-2443122-(Benzylthio)-3-nitropyridine, 98%AS-381642-benzylthio-3-nitropyridinePyridine,3-nitro-2-[(phenylmethyl)thio]-Pyridine, 3-nitro-2-[(phenylmethyl)thio]-FT-0689868SCHEMBL393514

Datenbank-Bezeichner

CAS: 69212-31-3
PubChem CID: 507300
DTXSID: DTXSID50963838
ChEMBL: CHEMBL1539439
EC Number: 684-695-1

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3
Polarare Oberfläche (TPSA): 84 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 3
Schwere Atome: 17
Formalladung: 0
Komplexität: 251

Experimentelle und physikochemische Eigenschaften

Solubility0.3 [ug/mL] (The mean of the results at pH 7.4)

Physikochemische Eigenschaften

Schmelzpunkt: 70 · 70-72 °C (lit.)
Siedepunkt: 394.6 · 394.6±37.0 °C(Predicted)
Dichte: 1.32 · 1.32±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C, stored under nitrogen
Aggregatzustand: solid
pka: -0.58 · -0.58±0.22(Predicted)
InChI: InChI=1S/C12H10N2O2S/c15-14(16)11-7-4-8-13-12(11)17-9-10-5-2-1-3-6-10/h1-8H,9H2
InChIKey: CRGAGHBQCBIQPJ-UHFFFAOYSA-N
SMILES: C1(SCC2=CC=CC=C2)=NC=CC=C1[N+]([O-])=O

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

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

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

Aggregated GHS information provided per 40 reports by companies from 3 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.