6-Methoxy-3-nitropyridine-2-acetonitrile

HCID 639510

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Grundinformationen

CAS: 111795-99-4
Standard-SMILES: COc1ccc([N+](=O)[O-])c(CC#N)n1
InChIKey: KOOPAOCWSWOMQI-UHFFFAOYSA-N
Summenformel: C8H7N3O3
Durchschnittliche Molmasse: 193,16 g/mol
Monoisotopische Masse: 193,04874109

Namen und Bezeichner

Bevorzugter Name: 6-Methoxy-3-nitropyridine-2-acetonitrile
IUPAC: 2-(6-methoxy-3-nitro-2-pyridinyl)acetonitrile
Englischer Name: 2-CYANOMETHYL-3-NITRO-6-METHOXY PYRIDINE
Summenformel: C8H7N3O3
Molmasse: 193.16

Namen und Synonyme

6-Methoxy-3-nitropyridine-2-acetonitrileRefChem:543646622-892-6111795-99-42-(6-methoxy-3-nitropyridin-2-yl)acetonitrileMFCD002770912-(6-methoxy-3-nitro-2-pyridyl)acetonitrile(6-methoxy-3-nitropyridin-2-yl)acetonitrile2-pyridineacetonitrile, 6-methoxy-3-nitro-2-Cyanomethyl-3-nitro-6-methoxy pyridine(6-Methoxy-3-nitro-pyridin-2-yl)-acetonitrileOprea1_864103

Weitere Namen anzeigen

6-Methoxy-3-nitro-2-pyridineacetonitrile2-(3-nitro-6-methoxypyrid-2-yl)acetonitrile2-CYANOMETHYL-3-NITRO-6-METHOXY PYRIDINE ISO 9001：2015 REACH

SCHEMBL3219042DTXSID20348653KOOPAOCWSWOMQI-UHFFFAOYSA-NAKOS015851924SB55479AS-45812SY239514DB-060127

Datenbank-Bezeichner

CAS: 111795-99-4
PubChem CID: 639510
DTXSID: DTXSID20348653
EC Number: 622-892-6
Nikkaji: J1.739.012K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,7
Polarare Oberfläche (TPSA): 91,7 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 2
Schwere Atome: 14
Formalladung: 0
Komplexität: 254

Physikochemische Eigenschaften

Schmelzpunkt: 117 · 117-122 °C
Siedepunkt: 345.6 · 345.6±37.0 °C(Predicted)
Dichte: 1.334 · 1.334±0.06 g/cm3(Predicted)
pka: -2.71 · -2.71±0.22(Predicted)
Aggregatzustand: solid
InChI: 1S/C8H7N3O3/c1-14-8-3-2-7(11(12)13)6(10-8)4-5-9/h2-3H,4H2,1H3
InChIKey: KOOPAOCWSWOMQI-UHFFFAOYSA-N
SMILES: COc1ccc(c(CC#N)n1)[N+]([O-])=O

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]；H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]

P264, P264+P265, P270, P280, P301+P316, P305+P354+P338, P317, P321, P330, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 1 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.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 3 (100%)；Eye Dam. 1 (100%)

Sicherheitsdaten

wgk: 3
ridadr: UN 2811 6.1 / PGIII
risk_code: 25-41
hazard_code: T
safety_code: 26-36/37/39-45
Speicherklasse: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: Acute Tox. 3 OralEye Dam. 1