1-Naphthylacetonitril

1-Naphthaleneacetonitrile

HCID 8596CAS 132-75-2

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: N#CCc1cccc2ccccc12
InChIKey: OQRMWUNUKVUHQO-UHFFFAOYSA-N
Summenformel: C12H9N
Durchschnittliche Molmasse: 167,21 g/mol
Monoisotopische Masse: 167,07349929

Namen und Bezeichner

Bevorzugter Name: 1-Naphthaleneacetonitrile
IUPAC: 2-naphthalen-1-ylacetonitrile
Lokaler Name: 1-Naphthylacetonitril
Englischer Name: 1-Naphthylacetonitrile
Summenformel: C12H9N
Molmasse: 167.21

Namen und Synonyme

1-Naphthylacetonitrile1-NAPHTHALENEACETONITRILEalpha-Naphthyl acetonitrileNSC 9844EINECS 205-078-1BRN 1101012OV0P82P2R0AI3-26061UNII-OV0P82P2R0DTXSID30596304-09-00-02428 (Beilstein Handbook Reference)NAPHAZOLINE HYDROCHLORIDE IMPURITY C [EP IMPURITY]

Weitere Namen anzeigen

ANNAFOMINA1-NAPHTHALENEACETO1-Naphthyl acetonitr1-Naphtylacetonitrile1-phthyl acetonitrileLABOTEST-BB LTBB001326a-naphthylacetonitrileNaphazoline Impurity CNaphazoline Impurity 3

NAPHAZOLINE HYDROCHLORIDE IMPURITY C (EP IMPURITY)RefChem:76453DTXCID3034080OQRMWUNUKVUHQO-UHFFFAOYSA-N132-75-22-(Naphthalen-1-yl)acetonitrile1-Naphthyl acetonitrile2-(1-naphthyl)acetonitrile

Datenbank-Bezeichner

CAS: 132-75-2
PubChem CID: 8596
DTXSID: DTXSID3059630
UNII: OV0P82P2R0
EC Number: 205-078-1
Nikkaji: J30.383F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,9
Polarare Oberfläche (TPSA): 23,8 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 1
Schwere Atome: 13
Formalladung: 0
Komplexität: 212

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesSurface tension

Physikochemische Eigenschaften

Schmelzpunkt: 33 · 33-35 °C(lit.)
Siedepunkt: 191 · 191-194 °C18 mm Hg(lit.)
Dichte: 1.111 · 1.1110 (rough estimate)
Brechungsindex: 20 · n20/D 1.6192(lit.)
Flammpunkt: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Chloroform (Sparingly), Dichloromethane (Slightly), Methanol (Slightly)
Aggregatzustand: Liquid After Melting
Farbe: Clear yellow to brown
BRN: 1101012 · 1101012
InChI: InChI=1S/C12H9N/c13-9-8-11-6-3-5-10-4-1-2-7-12(10)11/h1-7H,8H2
InChIKey: OQRMWUNUKVUHQO-UHFFFAOYSA-N
SMILES: C1(CC#N)=C2C(C=CC=C2)=CC=C1
CAS Datenbank: 132 · 132-75-2(CAS DataBase Reference)
NIST chemische Informationen: 1 · 1-Naphthaleneacetonitrile(132-75-2)
EPA chemische Informationen: 1 · 1-Naphthaleneacetonitrile (132-75-2)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 4% (2 of 50) of reports.

Warning

H302 (92%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 50 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 31-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/26186

Hazard Classes and CategoriesAcute Tox. 4 (92%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
ridadr: 3276
hs_code: 29269090
RTECS-Nr.: AM1240000
risk_code: 20/21/22-36/37/38-22
Toxizität: mouse,LD50,intravenous,180mg/kg (180mg/kg),U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#03835,
hazard_code: Xn
safety_code: 26-37/39-24/25-37-36
hazard_class: 6.1
packing_group: III

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing Information1-Naphthaleneacetonitrile: INACTIVE

Anwendungen

Verwenden2-(Naphthalen-1-yl)acetonitrile is useful for the preparation of tert-Bu benzoates.

Darstellung · 1 Eintrag

synthetischeSynthesis of 1-naphthylacetonitrile: 695g of 1-chloromethyl naphthalene, 1500ml of methanol and 475ml of water, 350g of sodium cyanide mixture boiling reflux, stirring the reaction for 2h. 1300ml of methanol was evaporated, cooled, and the reactants were washed with water to neutral to obtain 670-680g of 1-naphthylacetonitrile.