基本情報
- 標準SMILES
OCCc1ccccn1- InChIKey
BXGYBSJAZFGIPX-UHFFFAOYSA-N- 分子式
- C7H9NO
- 平均分子量
- 123.15 g/mol
- 単同位体質量
- 123.06841391
概要
2-Pyridylethanol is a member of pyridines.
名称と識別子
- 優先名称
- 2-(2-Hydroxyethyl)pyridine
- IUPAC
- 2-pyridin-2-ylethanol
- 現地名
- 2-ピリジンエタノール
- 英語名
- 2-(2-Hydroxyethyl)pyridine
- 分子式
- C7H9NO
- 分子量
- 123.15
名称と別名
名称をさらに表示
データベース識別子
- CAS
103-74-2- PubChem CID
- 7675
- DTXSID
DTXSID2044767- ChEMBL
CHEMBL3186451- ChEBI
CHEBI:230061- UNII
- 4G94J9B8JR
- EC Number
- 203-140-2
- Nikkaji
- J28.225A
物性
構造計算による物性
- XLogP
- 0.1
- 極性表面積
- 33.1 Ų
- 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
実験および物理化学的性質
LogP
log Kow= 0.12
0.12
Physical Description
Liquid
Hygroscopic; [HSDB] Liquid; [MSDSonline]
物理化学的性質
- 融点
- -8 · -8--7°C
- 沸点
- 114 · 114-116 °C/9 mmHg (lit.)
- 比重(密度)
- 1.093 g/mL · 1.093 g/mL at 25 °C (lit.)
- 蒸気圧
- 1.16 · 1.16-14.1Pa at 25℃
- 屈折率
- 20 · n20/D 1.537(lit.)
- 闪点
- 199 °F · 199 °F
- 貯蔵温度
- Inert atmosphere,Room Temperature
- 溶解性
- クロロホルム(わずかに)、メタノール(わずかに)に可溶。
- 外見
- 液体
- 酸解離定数(Pka)
- 14.49 · 14.49±0.10(Predicted)
- 色
- クリアイエロー~ブラウン
- PH
- 8 · 8-9 (100g/l, H2O, 20℃)
- 水溶解度
- 溶ける
- BRN
- 111205 · 111205
- Henry's Law Constant
- 6.6 · 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
- 0.38 · 0.38
- CAS データベース
- 103 · 103-74-2(CAS DataBase Reference)
- NISTの化学物質情報
- 2 · 2-Pyridineethanol(103-74-2)
- EPAの化学物質情報
- 2 · 2-Pyridineethanol (103-74-2)
化学的性質
化学的特性clear yellow to brown liquid
安全と法規制
GHS分類
GHS Classification
Warning
H315 (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.
危険有害性情報
Regulatory Information
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
安全と保護具
Disposal Methods
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/
毒性情報
Environmental Fate
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).
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).
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).
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 radicals; the 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/
安全データ
- F
- 3
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- UT2970450
- hs_code
- 29333999
- risk_code
- 36/37/38
- 化審法
- (5)-719
- 消防法
- 危-4-3-III
- hazard_code
- Xi
- safety_code
- 26-36-24/25
- Hazard Classifications
- Eye Irrit. 2
- ストレージクラス
- 10 - Combustible liquids
- 有毒物質データの
- 103-74-2(Hazardous Substances Data)
化学と産業
薬理情報
Absorption, Distribution and Excretion
PYRIDINE & ITS ALKYL DERIVATIVES ARE ABSORBED FROM GI TRACT, INTRAPERITONEAL CAVITY & LUNGS. PERITONEAL ABSORPTION IS APPARENTLY ONLY SLIGHTLY MORE RAPID & COMPLETE THAN GI ABSORPTION ... IN GENERAL THE BASES ARE RAPIDLY ABSORBED THROUGH INTACT SKIN. /ALKYL DERIVATIVES OF PYRIDINE/
用途と製造
Uses
Used in the manufacturing of vinyl pyridines, thioridazine (psychotropic agent), and tiquizium bromide (antispasmodic); [HSDB]
Manufacture of vinyl pyridines; production of psychotropic agent, thioridazine, and the antispasmodic, tiquizium bromide.
General Manufacturing Information
All Other Basic Organic Chemical Manufacturing
2-Pyridineethanol: ACTIVE
応用分野
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.
上流・下流製品情報
上流原料
下流製品
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