Phenylacetonitrile

Identifikatoren & physikalische Daten

CAS No.	140-29-4
Summenformel	C8H7N
Durchschnittliche Molmasse	117,15 g/mol
Monoisotopische Masse	117,05784922 g/mol
SMILES	N#CCc1ccccc1
InChIKey	SUSQOBVLVYHIEX-UHFFFAOYSA-N
PubChem CID	8794
ChEMBL	CHEMBL3560735
ChEBI	CHEBI:25979
EC No.	205-410-5
DTXSID	DTXSID2021492

Chemische & physikalische Eigenschaften

XLogP	1,6
Polarare Oberfläche (TPSA)	23,8
H-Brücken-Donoren	0
H-Brücken-Akzeptoren	1
Frei drehbare Bindungen	1
Schwere Atome	9
Formalladung	0
Komplexität	114
Stoffklassen	Nitrogen Compounds -> Nitriles
SpringerMaterials Properties	13C nuclear magnetic resonance spectrum
Duftstoffe	Fragrance substance (Benzyl cyanide) -> IFRA amendment 38
LogP (Verteilungskoeffizient)	log Kow = 1.561.47
Geruch	Aromatic odor
Dichte	1.0214 at 59 °F (EPA, 1998) - Denser than waterwill sink1.02051.0214 @ 15°C
Color/Form	Colorless oily liquid
Löslichkeit	less than 1 mg/mL at 63 °F (NTP, 1992)Miscible with oxygenated solvents.SOL IN ALL PROP IN ALC, ETHERSOL IN ACETONEIn water, 100 mg/L at 25 °C0.1 mg/mL at 25 °C
Flammpunkt	215 °F (NTP, 1992)102 °C102 °C (closed cup)235 °F (113 °C) (Open cup)
Siedepunkt	451.4 °F at 760 mmHg (EPA, 1998)233.5 °C233.00 to 234.00 °C. @ 760.00 mm Hg233.5 °C @760 [mm Hg]
Decomposition	When heated to decomposition it emits very toxic fumes of /hydrogen cyanide and nitrogen oxides/.
Schmelzpunkt	-10.8 °F (EPA, 1998)-23.8 °C

Sicherheit & Vorschriften

GHS-Einstufung	DangerH301 (88%): Toxic if swallowed [Danger Acute toxicity, oral]P260, P262, P264, P270, P271, P280, P284, P301+P316, P301+P317, P302+P352, P304+P340, P316, P320, P321, P330, P361+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1715 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.H301: Toxic if swallowed [Danger Acute toxicity, oral]
Regulatorische Informationen	Chemical: BenzeneacetonitrileList I Chemical: A chemical specified by regulation that, in addition to legitimate uses, is used in manufacturing a controlled substance in violation of the Act and is important to the manufacture of a controlled substance. (21 eCFR 1310.02)Benzeneacetonitrile is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzeneacetonitrile are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)Status: Active Update: 15-02-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/10522Benzyl cyanide: Does not have an individual approval but may be used under an appropriate group standardThe New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)
Weitere Sicherheitsinformationen	IMAP assessments - Benzeneacetonitrile: Environment tier I assessment
DOT-Kennzeichnung	Poison
Brandgefahren	When heated to decomposition, it emits very toxic fumes of cyanide and nitrogen oxides. Container may explode in heat of fire. Runoff from fire control water may give off poisonous gases. Avoid sodium hypochlorite. (EPA, 1998)· Combustible material: may burn but does not ignite readily.
Gesundheitsgefahren	Poisonous. May be fatal if inhaled, swallowed, or absorbed through skin. Contact may cause burns to skin and eyes. (EPA, 1998)· Highly toxic, may be fatal if inhaled, ingested or absorbed through skin.