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Pyridin-2-carbonitril
PICOLINONITRILE · 2-PYRIDINECARBONITRILE · Pyridinecarbonitrile · PYRIDINE-2-CARBONITRILE · NSC 59697 · picolylnitrile · 2-CYANOPYRIDINE · 2 cyanopyrimide
Identifikatoren & physikalische Daten
| CAS No. | 100-70-9 |
|---|---|
| Summenformel | C6H4N2 |
| Durchschnittliche Molmasse | 104,11 g/mol |
| Monoisotopische Masse | 104,03744813 g/mol |
| SMILES | N#Cc1ccccn1 |
| InChIKey | FFNVQNRYTPFDDP-UHFFFAOYSA-N |
| PubChem CID | 7522 |
| ChEMBL | CHEMBL3185861 |
| ChEBI | CHEBI:27837 |
| EC No. | 202-880-3 |
| DTXSID | DTXSID9021843 |
| Lokaler Name | Pyridin-2-carbonitril |
Chemische & physikalische Eigenschaften
| XLogP | 0,4 |
|---|---|
| Polarare Oberfläche (TPSA) | 36,7 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 8 |
| Formalladung | 0 |
| Komplexität | 111 |
| Stoffklassen | Nitrogen Compounds -> Nitriles |
| SpringerMaterials Properties | 15N nuclear magnetic resonance spectrum |
| LogP (Verteilungskoeffizient) | log Kow= 0.450.5 |
| Dichte | 1.0810 @ 25 °C1.081 g/mL at 25 °C(lit.) |
| Color/Form | NEEDLES OR PRISMS FROM ETHER |
| Löslichkeit | Soluble in water, alcohol, ether, and benzene.Soluble in chloroformslightly soluble in petroleum ether.67g/limmiscible |
| Siedepunkt | 224.5 °C212-215 °C(lit.) |
| Schmelzpunkt | 29 °C24-27 °C(lit.) |
| Dampfdruck | 0.09 [mmHg]11.96Pa at 25℃ |
| Brechungsindex | Index of refraction: 1.5242 @ 25 °C/Dn20/D 1.529(lit.) |
| Physical Description | Solid[HSDB] Low melting solidmp = 26-28 deg C[MSDSonline] |
| Dissociation Constants | pKa = 0.26 (conjugate acid) |
| Flammpunkt | 193 °F |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| Aggregatzustand | Low Melting Crystalline Solid |
| pKa (Säurekonstante) | pK1:-0.26(+1) (25°C) |
| Farbe | White to brown |
| pH | 8.4 (100g/l, H2O) |
| BRN | 107710 |
| Henry-Konstante | 1.4×102 mol/(m3Pa) at 25℃, HSDB (2015) |
| Dielektrizitätskonstante | 93.769999999999996 |
| InChI | 1S/C6H4N2/c7-5-6-3-1-2-4-8-6/h1-4H |
| InChIKey | FFNVQNRYTPFDDP-UHFFFAOYSA-N |
| SMILES | N#Cc1ccccn1 |
| LogP (Verteilungskoeffizient) | 0.45 at 25℃ |
| CAS Datenbank | 100-70-9(CAS DataBase Reference) |
| NIST chemische Informationen | 2-Pyridinecarbonitrile(100-70-9) |
| EPA chemische Informationen | 2-Pyridinecarbonitrile (100-70-9) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (96.5%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 115 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.H302: Harmful if swallowed [Warning Acute toxicity, oral] |
|---|---|
| Regulatorische Informationen | Chemical: 2-PyridinecarbonitrileStatus: Active Update: 26-09-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/253002-Pyridinecarbonitrile: Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | Emergency treatment: PyridinePyridine is an irritant that causes CNS depression after ingestion of 1/2 cup or inhalation of 6-12 ppmIt can cause liver and kidney injury[HSDB] An irritant[MSDSonline] See NITRILES. |
| TSCA-Anforderungen | Pursuant to section 8(d) of TSCA, EPA promulgated a model Health and Safety Data Reporting Rule. The section 8(d) model rule requires manufacturers, importers, and processors of listed chemical substances and mixtures to submit to EPA copies and lists of unpublished health and safety studies. 2-Pyridinecarbonitrile is included on this list. |
| Hazard Classes and Categories | Acute Tox. 4 (96.5%)Acute toxicity (Oral) - Category 4 |
| Skin, Eye, and Respiratory Irritations | Pyridine and its derivatives cause local irritation on contact with the skin, mucous membranes and cornea. /Pyridine and its derivatives/ |
| Entsorgungsverfahren | SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices. |
| Preventive Measures | SRP: The scientific literature for the use of contact lenses in industry is conflicting. The benefit or detrimental effects of wearing contact lenses depend not only upon the substance, but also on factors including the form of the substance, characteristics and duration of the exposure, the uses of other eye protection equipment, and the hygiene of the lenses. However, there may be individual substances whose irritating or corrosive properties are such that the wearing of contact lenses would be harmful to the eye. In those specific cases, contact lenses should not be worn. In any event, the usual eye protection equipment should be worn even when contact lenses are in place. |
| Personal Protective Equipment (PPE) | Depending on the extent of possible contact, workers should be provided with personal protective equipment. A charcoal gas mask canister respirator has been found to be effective against a 2% pyridine concentration at 30 l/min for 1 hr. Rubber and plastic gloves should not be relied upon to prevent skin contact because pyridine and many of its derivatives penetrate these materials ... . /Pyridine, homologs, and derivatives/ |
| Ökotoxizitätswerte | LC50 Pimephales promelas (fathead minnow) 726 mg/l/96 hr (confidence limit 673 - 783 mg/l), flow-through bioassay with measured concentrations, 25.0 °C, dissolved oxygen 5.7 mg/l, hardness 45.0 mg/l CaCO3, alkalinity 51.3 mg/l CaCO3, and pH 7.58.EC50 Pimephales promelas (fathead minnow) 726 mg/l/96 hr (confidence limit 673 - 783 mg/l), flow-through bioassay with measured concentrations, 25.0 °C, dissolved oxygen 5.7 mg/l, hardness 45.0 mg/l CaCO3, alkalinity 51.3 mg/l CaCO3, and pH 7.58. Effect: loss of equilibrium. |
| Umweltverhalten | TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 42(SRC), determined from a log Kow of 0.45(2) and a regression-derived equation(3), indicates that 2-pyridinecarbonitrile is expected to have very high mobility in soil(SRC). Volatilization of 2-pyridinecarbonitrile from moist soil surfaces is not expected to be an important fate process(SRC) given an estimated Henry's Law constant of 6.89X10-8 atm-cu m/mole(SRC), using a fragment constant estimation method(4). 2-Pyridinecarbonitrile is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 0.5 mm Hg(SRC), determined from its estimated water solubility, 25,500 mg/l(5), and estimated Henry's law constant(4). In water, the half-life for 2-pyridinecarbonitrile in an anoxic sediment from the Tansui River (Taiwan) was 16.5 hrs based in a pseudo-first-order rate constant of 1.01 per day(6)this suggests that 2-pyridinecarbonitrile may biodegrade in soil under anaerobic conditions(SRC).AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 42(SRC), determined from a log Kow of 0.45(2) and a regression-derived equation(3), indicates that 2-pyridinecarbonitrile is not expected to adsorb to suspended solids and sediment(SRC). Volatilization from water surfaces is not expected(3) based upon an estimated Henry's Law constant of 6.89X10-8 atm-cu m/mole(SRC), developed using a fragment constant estimation method(4). According to a classification scheme(5), an estimated BCF of 3(SRC), from its log Kow(2) and a regression-derived equation(6), suggests the potential for bioconcentration in aquatic organisms is low(SRC). The half-life for 2-pyridinecarbonitrile in an anoxic sediment from the Tansui River (Taiwan) was 16.5 hrs based in a pseudo-first-order rate constant of 1.01 per day(7), which suggests that 2-pyridinecarbonitrile may biodegrade in the environment under anaerobic conditions(SRC).ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), 2-pyridinecarbonitrile, which has an estimated vapor pressure of 0.5 mm Hg at 25 °C(SRC), determined from its estimated water solubility, 25,500 mg/l(2), and its estimated Henry's law constant, 6.89X10-8 atm/cu m/mole(3), is expected to exist solely as a vapor in the ambient atmosphere(SRC). Vapor-phase 2-pyridinecarbonitrile is degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals(SRC)the half-life for this reaction in air is estimated to be 246 days(SRC), calculated from its rate constant of 6.53X10-14 cu cm/molecule-sec at 25 °C(SRC) determined using a structure estimation method(4). |
| Lebensmitteluntersuchungswerte | 2-Pyridinecarbonitrile was qualitatively detected in the volatile components of meat(1). |
| Unerwünschte Wirkungen | Neurotoxin - Other CNS neurotoxin |
| Effluent Concentrations | Pyridinecarbonitrile (isomer not specified) was detected in 1 of 21 industrial wastewater effluents at a concn between 10 and 100 ug/l(1). |
| Soil Adsorption/Mobility | The Koc of 2-pyridinecarbonitrile is estimated as 42(SRC), using a measured log Kow of 0.45(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that 2-pyridinecarbonitrile is expected to have very high mobility in soil(SRC). |
| Atmospheric Concentrations | 2-Pyridinecarbonitrile was qualitatively listed as a contaminant of the ambient air at Houston, TX(1). |
| Artificial Pollution Sources | 2-Pyridinecarbonitrile's production and use as a chemical intermediate(1) may result in its release to the environment through various waste streams(SRC). |
| Environmental Biodegradation | ANAEROBIC: The maximum pseudo-first-order rate constant and half-life for 2-pyridinecarbonitrile in an anoxic sediment slurry from the estuary of the Tansui River (Guandu, Taipei) were 1.01 per day and 16.5 hrs, respectively(1). 2-Pyridinecarbonitrile was not transformed in the sterile control sediment slurry(1) which suggests that 2-pyridinecarbonitrile may degrade in the environment, at least under anaerobic conditions(SRC). |
| Environmental Bioconcentration | An estimated BCF of 3 was calculated for 2-pyridinecarbonitrile(SRC), using a log Kow of 0.45(1) and a regression-derived equation(2). According to a classification scheme(3), this BCF suggests the potential for bioconcentration in aquatic organisms is low(SRC). |
| Volatilization from Water/Soil | The Henry's Law constant for 2-pyridinecarbonitrile is estimated as 6.89X10-8 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that 2-pyridinecarbonitrile is expected to be essentially nonvolatile from water surfaces(2). 2-Pyridinecarbonitrile is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 0.5 mm Hg(SRC), determined from its estimated water solubility, 25,500 mg/l(3), and its estimated Henry's law constant(1). |
| Environmental Abiotic Degradation | The rate constant for the vapor-phase reaction of 2-pyridinecarbonitrile with photochemically-produced hydroxyl radicals has been estimated as 6.53X10-14 cu cm/molecule-sec at 25 °C(SRC) using a structure estimation method(1). This corresponds to an atmospheric half-life of about 246 days at an atmospheric concentration of 5X10+5 hydroxyl radicals per cu cm(1). 2-Pyridinecarbonitrile is expected to undergo slow hydrolysis in the environment based upon the slow hydrolysis of other aromatic nitriles, eg benzonitrile(2). 2-Pyridinecarbonitrile will not directly photolyze due to the lack of absorption in the environmental UV spectrum (>290 nm)(SRC). |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | 3276 |
| Zollcode | 29333999 |
| R-Sätze (R) | 22-36/37/38-20/21/22 |
| Gefahrensymbole | Xn |
| Sicherheitshinweise (S) | 26-24/25 |
| Gefahrenklasse | 6.1Acute Tox. 3 DermalAcute Tox. 4 Oral |
| Verpackungsgruppe | III |
| Lagerklasse | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
| Gefahrstoffdaten | 100-70-9(Hazardous Substances Data) |
Anwendungen & Verwendung
Verwenden
2-Cyanopyridine is a cyano substituted pyridine. 2-Cyanopyridine is a related compound of nicotine and is a component of tobacco smoke condensate.