2-(7-Methoxynaphthalen-1-yl)acetonitrile

HCID 11264068

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Grundinformationen

CAS: 138113-08-3
Standard-SMILES: COc1ccc2cccc(CC#N)c2c1
InChIKey: PYJMGUQHJINLLD-UHFFFAOYSA-N
Summenformel: C13H11NO
Durchschnittliche Molmasse: 197,23 g/mol
Monoisotopische Masse: 197,08406397

Namen und Bezeichner

Bevorzugter Name: 2-(7-Methoxynaphthalen-1-yl)acetonitrile
IUPAC: 2-(7-methoxynaphthalen-1-yl)acetonitrile
Englischer Name: 7-Methoxy-1-naphthylacetonitrile
Summenformel: C13H11NO
Molmasse: 197.23

Namen und Synonyme

2-(7-methoxynaphthalen-1-yl)acetonitrile2-(7-Methoxy-1-naphthyl)acetonitrile(7-methoxynaphthalen-1-yl)acetonitrileRefChem:459342461-670-1700-079-87-Methoxy-1-naphthylacetonitrile138113-08-3(7-Methoxy-1-naphthyl)acetonitrile1-Naphthaleneacetonitrile, 7-methoxy-MFCD087043097-methoxy-1-naphthaleneacetonitrile

Weitere Namen anzeigen

N-[2-(7-Methoxy-1-naphthyl)ethyl]acetaMideAgomelatine-12Agomelatine IntermAgomelatine Impurity 27Agomelatine Impurity 38Agomelatine Intermediate 1AgoMelatine interMediate A7-Methoxy-1-phthylacetonitrile7-Methoxy-Naphthyl Acetonitrile

7-Methoxy-1-naphthylmethylcyanideAgomelatine Impurity 15SCHEMBL989652orb1297818orb1940141SCHEMBL30449882DTXSID90460472(7-Methoxynaphth-1-yl)acetonitrile

Datenbank-Bezeichner

CAS: 138113-08-3
PubChem CID: 11264068
DTXSID: DTXSID90460472
EC Number: 700-079-8
Nikkaji: J1.574.060D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,8
Polarare Oberfläche (TPSA): 33 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 15
Formalladung: 0
Komplexität: 255

Physikochemische Eigenschaften

Schmelzpunkt: 81 · 81-83°C
Siedepunkt: 374.3 · 374.3±17.0 °C(Predicted)
Dichte: 1.135 · 1.135±0.06 g/cm3(Predicted)
Dampfdruck: 0.001 Pa · 0.001Pa at 25℃
Brechungsindex: 1.44 · 1.44
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: slightly sol. in Methanol
Aggregatzustand: Powder
Farbe: White to Light yellow to Light orange
InChI: InChI=1S/C13H11NO/c1-15-12-6-5-10-3-2-4-11(7-8-14)13(10)9-12/h2-6,9H,7H2,1H3
InChIKey: PYJMGUQHJINLLD-UHFFFAOYSA-N
SMILES: C1(CC#N)=C2C(C=CC(OC)=C2)=CC=C1
LogP: 2.79 at · 2.79 at 26℃ and pH7
Oberflächenspannung: 73.1 mN/m · 73.1mN/m at 12.33mg/L and 20℃
CAS Datenbank: 138113 · 138113-08-3

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

This chemical does not meet GHS hazard criteria for 25% (1 of 4) of reports.

Danger

H301+H311+H331 (25%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P261, P262, P264, P264+P265, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

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

H411 (100%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]