Grundinformationen
- Standard-SMILES
CC(C#N)c1ccccc1- InChIKey
NVAOLENBKNECGF-UHFFFAOYSA-N- Summenformel
- C9H9N
- Durchschnittliche Molmasse
- 131,17 g/mol
- Monoisotopische Masse
- 131,07349929
Namen und Bezeichner
- Bevorzugter Name
- 2-Phenylpropionitrile
- IUPAC
- 2-phenylpropanenitrile
- Lokaler Name
- 2-Phenylpropiononitril
- Englischer Name
- alpha-Methylphenylacetonitrile
- Summenformel
- C9H9N
- Molmasse
- 131.17
Namen und Synonyme
Weitere Namen anzeigen
Datenbank-Bezeichner
- CAS
1823-91-2- PubChem CID
- 15761
- DTXSID
DTXSID10870913- EC Number
- 217-354-9
- Nikkaji
- J76.365I
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
- 136
Experimentelle und physikochemische Eigenschaften
Kovats Retention Index
1227
2038
Physikochemische Eigenschaften
- Schmelzpunkt
- 210 °C · 210 °C(Solv: ethyl ether (60-29-7); chloroform (67-66-3))
- Siedepunkt
- 231 °C · 231 °C
- Dichte
- 0.985 g/mL · 0.985 g/mL at 25 °C(lit.)
- Brechungsindex
- 20 · n20/D 1.5106(lit.)
- Flammpunkt
- 201 °F · 201 °F
- storage temp.
- Sealed in dry,Room Temperature
- Löslichkeit
- Chloroform
- Aggregatzustand
- Oil
- Farbe
- Clear Pale Yellow
- BRN
- 774576 · 774576
- InChI
- 1S/C9H9N/c1-8(7-10)9-5-3-2-4-6-9/h2-6,8H,1H3
- InChIKey
- NVAOLENBKNECGF-UHFFFAOYSA-N
- SMILES
- CC(C#N)c1ccccc1
- CAS Datenbank
- 1823 · 1823-91-2(CAS DataBase Reference)
- EPA chemische Informationen
- Benzeneacetonitrile, .alpha.-methyl- (1823-91-2)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Danger
H301 (10%): Toxic if swallowed [Danger Acute toxicity, oral];H302 (90%): Harmful if swallowed [Warning Acute toxicity, oral];H311 (10%): Toxic in contact with skin [Danger Acute toxicity, dermal];H312 (90%): Harmful in contact with skin [Warning Acute toxicity, dermal];H315 (96%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (98%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H331 (10%): Toxic if inhaled [Danger Acute toxicity, inhalation];H332 (90%): Harmful if inhaled [Warning Acute toxicity, inhalation];H335 (84%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, 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 9 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
Regulatorische Informationen
Sicherheitsdaten
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 3276 6.1/PG 3
- hs_code
- 29269090
- risk_code
- 20/21/22-36/37/38
- hazard_code
- Xn,Xi
- safety_code
- 26-27-37/39
- hazard_class
- 6.1
- packing_group
- III
- Speicherklasse
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Chemie und Industrie
Verwendung und Herstellung
Anwendungen
Verwenden2-Phenylpropionitrile (cas# 1823-91-2) is a compound useful in organic synthesis.
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