Grundinformationen
- Standard-SMILES
Cc1ccccc1CC#N- InChIKey
WMGVPDQNPUQRND-UHFFFAOYSA-N- Summenformel
- C9H9N
- Durchschnittliche Molmasse
- 131,17 g/mol
- Monoisotopische Masse
- 131,07349929
Namen und Bezeichner
- Bevorzugter Name
- 2-(o-Tolyl)acetonitrile
- IUPAC
- 2-(2-methylphenyl)acetonitrile
- Lokaler Name
- o-Tolylacetonitril
- Englischer Name
- 2-Methylbenzyl cyanide
- Summenformel
- C9H9N
- Molmasse
- 131.17
Namen und Synonyme
Weitere Namen anzeigen
Datenbank-Bezeichner
- CAS
22364-68-7- PubChem CID
- 31155
- DTXSID
DTXSID80176898- ChEBI
CHEBI:27982- UNII
- P36Y8LY38Y
- EC Number
- 244-937-5
- Nikkaji
- J55.009D
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,1
- Polarare Oberfläche (TPSA)
- 23,8 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 1
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 10
- Formalladung
- 0
- Komplexität
- 142
Physikochemische Eigenschaften
- Schmelzpunkt
- 142 · 142-143 °C
- Siedepunkt
- 244 · 244-250 °C
- Dichte
- 1.056 g/mL · 1.056 g/mL at 25 °C(lit.)
- Brechungsindex
- 1.5264 · 1.5264-1.5284
- Flammpunkt
- 110 °C · >110°C
- storage temp.
- Sealed in dry,Room Temperature
- Aggregatzustand
- clear liquid
- Farbe
- Colorless to Almost colorless
- Wichte
- 1.056 · 1.056
- Wasserlöslichkeit
- Slightly soluble in water. Soluble in benzene, ethyl ether, ethanol.
- BRN
- 907182 · 907182
- LogP
- 1.91 · 1.910 (est)
- CAS Datenbank
- 22364 · 22364-68-7(CAS DataBase Reference)
- NIST chemische Informationen
- 2 · 2-Methylbenzyl cyanide(22364-68-7)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Warning
H302 (95.7%): Harmful if swallowed [Warning Acute toxicity, oral];H312 (95.7%): Harmful in contact with skin [Warning Acute toxicity, dermal];H315 (95.7%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (95.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H332 (95.7%): Harmful if inhaled [Warning Acute toxicity, inhalation];H335 (95.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
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 46 reports by companies from 6 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
Sicherheitsdaten
- ridadr
- 3439
- hs_code
- 29269090
- RTECS-Nr.
- AM2290000
- risk_code
- 20/21/22-36/37/38
- Toxizität
- mouse,LD50,intravenous,56mg/kg (56mg/kg),U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#02089,
- hazard_code
- Xn
- safety_code
- 36/37-37/39-27-26
- hazard_class
- 6.1
- packing_group
- III
Chemie und Industrie
Anwendungen
Verwendeno-Tolylacetonitrile is used as an important raw material and intermediate in organic Synthesis, pharmaceuticals, agrochemicals and dyestuff. It is also used as an organic and chemical intermediate.
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Ergänzende Hinweise
DefinitionChEBI: A nitrile that is acetonitrile where one of the methyl hydrogens is substituted by a 2-methylphenyl group.
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