化工社化工社 化学情報印刷レポート · 研究参考用
2-ピリジンエタノール
2-ピリジンエタノール · ピリジン-2-エタノール · 2-(2-ピリジル)エタノール · 2-(2-ピリジニル)エタノール · 2-(2-ヒドロキシエチル)ピリジン · ピリジンエタノ-ル · 2-(ピリジン-2-イル)エタン-1-オール · 2-PYRIDINEETHANOL
識別子と物理属性
| CAS No. | 103-74-2 |
|---|---|
| 分子式 | C7H9NO |
| 平均分子量 | 123.15 g/mol |
| 単同位体質量 | 123.06841391 g/mol |
| SMILES | OCCc1ccccn1 |
| InChIKey | BXGYBSJAZFGIPX-UHFFFAOYSA-N |
| PubChem CID | 7675 |
| ChEMBL | CHEMBL3186451 |
| ChEBI | CHEBI:230061 |
| EC No. | 203-140-2 |
| DTXSID | DTXSID2044767 |
| 現地名 | 2-ピリジンエタノール |
化学・物理的性質
| XLogP | 0.1 |
|---|---|
| 極性表面積 | 33.1 |
| 水素結合供与体数 | 1 |
| 水素結合受容体数 | 2 |
| 回転可能結合数 | 2 |
| 重原子数 | 9 |
| 形式電荷 | 0 |
| 複雑度 | 75.3 |
| 物質分類 | Nitrogen Compounds -> Pyridines |
| LogP（分配係数） | log Kow= 0.12 |
| 密度 | 1.091 @ 25 °C/0 °C1.093 g/mL at 25 °C (lit.) |
| 溶解度 | Very soluble in alcohol, chloroformslightly soluble in etherクロロホルム（わずかに）、メタノール（わずかに）に可溶。溶ける |
| 沸点 | 190 °C @ 200 mm Hg170 °C @ 100 mm Hg114-116 °C/9 mmHg (lit.) |
| 融点 | -7.8 °C-8--7°C |
| 蒸気圧 | 0.0000703 [mmHg]1.16-14.1Pa at 25℃ |
| 屈折率 | Index of refraction: 1.5366 @ 20 °C/Dn20/D 1.537(lit.) |
| Physical Description | LiquidHygroscopic[HSDB] Liquid[MSDSonline] |
| Dissociation Constants | pKa = 5.31 (conjugate acid) |
| Collision Cross Section | 120.7 Ų [M+H]+ [CCS Type: DTBuffer gas: N2Ionization: APCI+Dataset: TOXCASTSource Identifier: DTXSID2044767] |
| Other Experimental Properties | HYGROSCOPIC |
| 引火点 | 199 °F |
| 貯蔵条件 | Inert atmosphere,Room Temperature |
| 外観・状態 | 液体 |
| pKa（酸解離定数） | 14.49±0.10(Predicted) |
| 色 | クリアイエロー～ブラウン |
| pH | 8-9 (100g/l, H2O, 20℃) |
| BRN | 111205 |
| ヘンリー定数 | 6.6×104 mol/(m3Pa) at 25℃, HSDB (2015) |
| InChI | 1S/C7H9NO/c9-6-4-7-3-1-2-5-8-7/h1-3,5,9H,4,6H2 |
| InChIKey | BXGYBSJAZFGIPX-UHFFFAOYSA-N |
| SMILES | OCCc1ccccn1 |
| LogP（分配係数） | 0.38 |
| CAS データベース | 103-74-2(CAS DataBase Reference) |
| NISTの化学物質情報 | 2-Pyridineethanol(103-74-2) |
| EPAの化学物質情報 | 2-Pyridineethanol (103-74-2) |
化学的特性
clear yellow to brown liquid
安全性と法規制
| GHS 分類 | WarningH315 (50.5%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 91 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 規制情報 | 2-Pyridineethanol is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 2-Pyridineethanol 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: 26-09-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/13451 |
| 有害性の概要 | 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 Pyridine. |
| Hazard Classes and Categories | Skin Irrit. 2 (50.5%) |
| 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/ |
| 処分方法 | 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) | ... WORKERS SHOULD BE PROVIDED WITH PERSONAL PROTECTIVE EQUIPMENT. A CHARCOAL GAS-MASK CANISTER RESPIRATOR HAS BEEN ... EFFECTIVE ... /PYRIDINE/RUBBER & PLASTIC GLOVES SHOULD NOT BE RELIED UPON TO PREVENT SKIN CONTACT BECAUSE ... MANY ... /PYRIDINE/ DERIV PENETRATE THESE MATERIALS. /PYRIDINE/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/ |
| 環境中動態 | TERRESTRIAL FATE: Based on a classification scheme(1), a Koc value of 28(SRC), determined from a log Kow of 0.12(2) and a regression-derived equation(3), indicates that 2-pyridineethanol is expected to have very high mobility in soil(SRC). Volatilization of 2-pyridineethanol from moist soil surfaces is not expected to be an important fate process(SRC) given an estimated Henry's Law constant of 1.5X10-10 atm-cu m/mole(SRC). 2-Pyridineethanol is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 7.0X10-5 mm Hg(SRC), determined from a fragment constant method(4).AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 28(SRC), determined from a log Kow of 0.12(2) and a regression-derived equation(3), indicates that 2-pyridineethanol 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 1.5X10-10 atm-cu m/mole(SRC). According to a classification scheme(4), an estimated BCF of 3(SRC), from its log Kow(2) and a regression-derived equation(5), suggests the potential for bioconcentration in aquatic organisms is low(SRC).ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), 2-pyridineethanol, which has an estimated vapor pressure of 7.0X10-5 mm Hg at 25 °C(SRC), determined from a fragment constant method(2), will exist in both the vapor and particulate phases in the ambient atmosphere(SRC). Vapor-phase 2-pyridineethanol 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 2.6 days(SRC), calculated from its rate constant of 6.2X10-12 cu cm/molecule-sec at 25 °C(SRC) that was derived using a structure estimation method(3). Particulate-phase 2-pyridineethanol may be removed from the air by wet and dry deposition(SRC). |
| 有害作用 | Neurotoxin - Other CNS neurotoxin |
| Soil Adsorption/Mobility | The Koc of 2-pyridineethanol is estimated as 28(SRC), using a log Kow of 0.12(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that 2-pyridineethanol is expected to have very high mobility in soil(SRC). |
| Fish/Seafood Concentrations | 2-Pyridineethanol was detected in adult Lake trout (Salvelinus namaycush) and/or walleye (Stizostediion v. vitreum) collected from Lake St Clair(1). |
| Artificial Pollution Sources | 2-Pyridineethanol's production and use in the manufacture of vinyl pyridines(1) may result in its release to the environment through various waste streams(SRC). |
| Environmental Bioconcentration | An estimated BCF of 3 was calculated for 2-pyridineethanol(SRC), using a log Kow of 0.12(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-pyridine ethanol is estimated as 1.5x10-10 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that 2-pyridineethanol is expected to be essentially nonvolatile from water surfaces(2). 2-Pyridineethanol is not expected to volatilize from dry soil surfaces based upon an estimated vapor pressure of 7.0X10-5 mm Hg(SRC). |
| Environmental Abiotic Degradation | The rate constant for the vapor-phase reaction of 2-pyridineethanol with photochemically-produced hydroxyl radicals has been estimated as 6.2x10-12 cu cm/molecule-sec at 25 °C(SRC) using a structure estimation method(1). This corresponds to an atmospheric half-life of about 2.6 days at an atmospheric concentration of 5X10+5 hydroxyl radicals per cu cm(1). 2-Pyridineethanol is not expected to undergo hydrolysis in the environment due to the lack of hydrolyzable functional groups(2). Pyridine has a weak absorption band that extends into the environmental UV spectrum, which suggests that direct photolysis is not likely to be an important fate process for 2-pyridineethanol (SRC). |
| Probable Routes of Human Exposure | Occupational exposure to 2-pyridineethanol may occur by dermal contact with this compound at workplaces where 2-pyridineethanol is produced or used. (SRC) |
| Environmental Water Concentrations | SURFACE WATER: 2-Pyridineethanol was detected in water sampled from the central basin of Lake Ontario(1). |
| Environmental Fate/Exposure Summary | 2-Pyridineethanol's production and use in the manufacture of vinyl pyridines may result in its release to the environment through various waste streams. If released to air, an estimated vapor pressure of 7.0X10-5 mm Hg at 25 °C indicates 2-pyridineethanol will exist in both the vapor and particulate phases in the ambient atmosphere. Vapor-phase 2-pyridineethanol will be degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicalsthe half-life for this reaction in air is estimated to be 2.6 days. Particulate-phase 2-pyridineethanol will be removed from the atmosphere by wet and dry deposition. If released to soil, 2-pyridineethanol is expected to have very high mobility based upon an estimated Koc of 28. Volatilization from moist soil surfaces is not expected to be an important fate process based upon an estimated Henry's Law constant of 1.5X10-10 atm-cu m/mole. If released into water, 2-pyridineethanol is not expected to adsorb to suspended solids and sediment based upon the estimated Koc. Volatilization from water surfaces is not expected to be an important fate process based upon this compound's estimated Henry's Law constant. An estimated BCF of 3 suggests the potential for bioconcentration in aquatic organisms is low. Hydrolysis is not expected to occur due to the lack of hydrolyzable functional groups. Occupational exposure to 2-pyridineethanol may occur by dermal contact with this compound at workplaces where 2-pyridineethanol is produced or used. (SRC) |
| Antidote and Emergency Treatment | /SRP:/ Basic treatment: Establish a patent airway. Suction if necessary. Watch for signs of respiratory insufficiency and assist ventilations if necessary. Administer oxygen by nonrebreather mask at 10 to 15 L/min. Monitor for pulmonary edema and treat if necessary ... . Monitor for shock and treat if necessary ... . For eye contamination, flush eyes immediately with water. Irrigate each eye continuously with normal saline during transport ... . Do not use emetics. For ingestion, rinse mouth and administer 5 ml/kg up to 200 ml of water for dilution if the patient can swallow, has a strong gag reflex, and does not drool. Administer activated charcoal ... . /Aromatic hydrocarbons and related compounds//SRP:/ Advanced treatment: Consider orotracheal or nasotracheal intubation for airway control in the patient who is unconscious or in respiratory arrest. Positive pressure ventilation techniques with a bag valve mask device may be beneficial. Monitor cardiac rhythm and treat arrhythmias if necessary ... Start an IV with D5W /SRP: "To keep open", minimal flow rate/. Use lactated Ringer's if signs of hypovolemia are present. Watch for signs of fluid overload. Consider drug therapy for pulmonary edema ... . Treat seizures with diazepam (Valium) ... . Use proparacaine hydrochloride to assist eye irrigation ... . /Aromatic hydrocarbons and related compounds/ |
| F | 3 |
| 水環境危害等級（WGK） | 2 |
| TSCA 収載状態 | TSCA listed |
| RTECS 番号 | UT2970450 |
| 税関コード | 29333999 |
| 危険文句（R） | 36/37/38 |
| 化審法 | (5)-719 |
| 消防法 | 危-4-3-III |
| 危険表示 | Xi |
| 安全措置（S） | 26-36-24/25 |
| 危険等級 | Eye Irrit. 2 |
| 貯蔵分類 | 10 - Combustible liquids |
| 有害物質データ | 103-74-2(Hazardous Substances Data) |
用途
使用
2-(2-Hydroxyethyl)pyridine is a metabolite of the anti-vertigo drug Betahistine. It acts as a reagent for protection of the 5'-phosphate of nucleotides as 2-pyridylethyl (Pet) esters. It is used for carboxyl protection of amino acids. It is also used to cleave such groups as Boc and Fmoc, and also to hydrogenolysis. It was used to prepare mononuclear nickel(II) acetate.
一般的な説明
2-(2-pyridyl)ethanol derivatives react with the aryl and alkenyl chlorides (palladium-catalyzed reactions) that result in the substitution of the chloro moieties with a 2-pyridylmethyl group.