3,4-(Methylendioxy)phenylacetonitril

3,4-(Methylenedioxy)phenylacetonitrile

HCID 78178CAS 4439-02-5

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Grundinformationen

Standard-SMILES: N#CCc1ccc2c(c1)OCO2
InChIKey: ZQPBOYASBNAXOZ-UHFFFAOYSA-N
Summenformel: C9H7NO2
Durchschnittliche Molmasse: 161,16 g/mol
Monoisotopische Masse: 161,04767846

Namen und Bezeichner

Bevorzugter Name: 3,4-(Methylenedioxy)phenylacetonitrile
IUPAC: 2-(1,3-benzodioxol-5-yl)acetonitrile
Lokaler Name: 3,4-(Methylendioxy)phenylacetonitril
Englischer Name: 3,4-(Methylenedioxy)phenylacetonitrile
Summenformel: C9H7NO2
Molmasse: 161.16

Namen und Synonyme

4439-02-53,4-(Methylenedioxy)phenylacetonitrile1,3-Benzodioxole-5-acetonitrileDTXSID50196149EINECS 224-655-9AI3-21056RefChem:4857991,3Benzodioxole5acetonitrileDTXCID10118640224-655-93,4-Methylenedioxyphenylacetonitrile2-(Benzo[d][1,3]dioxol-5-yl)acetonitrile

Weitere Namen anzeigen

PIPERONYL CYANIDEPEPERACETONITRILE1,3-BENZODIOXOLE-5-A1,3-Benzodioxol-5-ylacetonitrile3, 4-Methylenedioxybenzylnitrile

2-(1,3-benzodioxol-5-yl)acetonitrile3,4-Methylenedioxybenzyl Cyanide2-(2H-1,3-benzodioxol-5-yl)acetonitrileMFCD00005835Homopiperonylonitrile443-92-5[3,4-(methylenedioxy)phenyl]acetonitrileHomopiperonylnitrile

Datenbank-Bezeichner

CAS: 4439-02-5
PubChem CID: 78178
DTXSID: DTXSID50196149
UNII: L55KXL9MTL
EC Number: 224-655-9
Nikkaji: J205.821I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,6
Polarare Oberfläche (TPSA): 42,3 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 12
Formalladung: 0
Komplexität: 208

Experimentelle und physikochemische Eigenschaften

Chemical ClassesNitrogen Compounds -> Nitriles

Physical DescriptionFaintly beige powder; [MSDSonline]

Physikochemische Eigenschaften

Schmelzpunkt: 43 · 43-45 °C(lit.)
Siedepunkt: 135 · 135-140°C 5mm
Dichte: 1.27 · 1.270±0.06 g/cm3(Predicted)
Flammpunkt: 230 °F · >230 °F
storage temp.: Inert atmosphere,Room Temperature
Aggregatzustand: powder to crystal
Farbe: White to Light yellow
Wasserlöslichkeit: Insoluble in water.
BRN: 7739 · 7739
InChI: InChI=1S/C9H7NO2/c10-4-3-7-1-2-8-9(5-7)12-6-11-8/h1-2,5H,3,6H2
InChIKey: ZQPBOYASBNAXOZ-UHFFFAOYSA-N
SMILES: O1C2=CC=C(CC#N)C=C2OC1
CAS Datenbank: 4439 · 4439-02-5(CAS DataBase Reference)
NIST chemische Informationen: 3 · 3,4-Methylenedioxyphenylacetonitrile(4439-02-5)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (98%): Harmful if swallowed [Warning Acute toxicity, oral]

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 49 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazards SummaryMay cause irritation; [MSDSonline] See NITRILES.

Hazard Classes and CategoriesAcute Tox. 4 (98%)

Sicherheitsdaten

wgk: 3
ridadr: 3439
hs_code: 29329990
risk_code: 20/21/22
hazard_code: Xn
safety_code: 36-36/37
hazard_class: 6.1
packing_group: III
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral

Chemie und Industrie

Anwendungen

Verwenden3,4-(Methylenedioxy)phenylacetonitrile was used in synthesis of derrubone. It was used as standard to analyze the seized methamphetamine samples showing unique profiles of stable isotopic compositions by isotope ratio mass spectrometry.