4-アセチルピリジン
4-Acetylpyridine
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基本情報
- CAS
1122-54-9- 標準SMILES
CC(=O)c1ccncc1- InChIKey
WMQUKDQWMMOHSA-UHFFFAOYSA-N- 分子式
- C7H7NO
- 平均分子量
- 121.14 g/mol
- 単同位体質量
- 121.05276385
概要
4-acetylpyridine is a dark amber liquid. (NTP, 1992)
名称と識別子
- 優先名称
- 4-Acetylpyridine
- IUPAC
- 1-pyridin-4-ylethanone
- 現地名
- 4-アセチルピリジン
- 英語名
- 4-Acetylpyridine
- 分子式
- C7H7NO
- 分子量
- 121.14
名称と別名
4-Acetylpyridine1122-54-91-pyridin-4-ylethanoneMethyl 4-pyridyl ketoneEthanone, 1-(4-pyridinyl)-Pyridine, 4-acetyl-Ketone, methyl 4-pyridyl4-Pyridyl methyl ketone1-(4-PYRIDINYL)ETHANONENSC-111G47437IOW7DTXSID0022147
名称をさらに表示
4-アセチルピリジンメチル4-ピリジニルケトンメチル4-ピリジルケトン1-(4-ピリジル)エタノンメチル(4-ピリジル)ケトン1-(ピリジン-4-イル)エタノン1-(4-ピリジニル)エタノン4‐アセチルピリジン1-(ピリジン-4-イル)エタン-1-オン1-pyridin-4-yl-ethanoneNSC 1114-Acetylpyridi4-acetyl-pyridin4-Acttylpyridine4-acetyl pyrdineAKOS BBS-00003233Acetylpyridine,4-
RefChem:517351DTXCID402147214-350-91-(pyridin-4-yl)ethan-1-one4-Acetyl pyridine1-(4-pyridyl)ethanone1-(pyridin-4-yl)ethanoneMFCD00006433
データベース識別子
- CAS
1122-54-9- PubChem CID
- 14282
- DTXSID
DTXSID0022147- ChEMBL
CHEMBL445953- UNII
- G47437IOW7
- EC Number
- 214-350-9
- Nikkaji
- J41.571E
物性
構造計算による物性補完中
- XLogP
- 0.5
- 極性表面積
- 30 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 2
- 回転可能結合数
- 1
- 重原子数
- 9
- 形式電荷
- 0
- 複雑度
- 105
実験および物理化学的性質
SpringerMaterials Properties15N nuclear magnetic resonance spectrum
LogP0.4
Density1.111 at 74.1 °F (NTP, 1992) - Denser than water; will sink
Flavoring AgentsEU Flavoring substances
Solubilitygreater than or equal to 100 mg/mL at 66 °F (NTP, 1992)
Flash Pointgreater than 200 °F (NTP, 1992)
Boiling Point414 °F at 760 mmHg (NTP, 1992)
Vapor Pressure4.9 mmHg at 77 °F ; 6.1 mmHg at 94.1 °F (NTP, 1992)
Physical Description4-acetylpyridine is a dark amber liquid. (NTP, 1992)
物理化学的性質
- 融点
- 13 · 13-16 °C(lit.)
- 沸点
- 212 °C · 212 °C(lit.)
- 比重(密度)
- 1.095 g/mL · 1.095 g/mL at 25 °C(lit.)
- 屈折率
- 20 · n20/D 1.529(lit.)
- 闪点
- 230 °F · >230 °F
- 貯蔵温度
- Inert atmosphere,Room Temperature
- 溶解性
- クロロホルム、酢酸エチル
- 酸解離定数(Pka)
- 1 · pK1: 3.505(+1) (25°C)
- 外見
- 液体
- 比重
- 1.11 · 1.110 (20/4℃)
- 色
- 茶色がかった黄色
- 水溶解度
- 不溶性
- BRN
- 107629 · 107629
- Henry's Law Constant
- 1.6 · 1.6×102 mol/(m3Pa) at 25℃, Abraham et al. (1994)
- InChI
- 1S/C7H7NO/c1-6(9)7-2-4-8-5-3-7/h2-5H,1H3
- InChIKey
- WMQUKDQWMMOHSA-UHFFFAOYSA-N
- SMILES
- CC(=O)c1ccncc1
- LogP
- 0.48 · 0.480
- CAS データベース
- 1122 · 1122-54-9(CAS DataBase Reference)
- NISTの化学物質情報
- 1 · Ethanone, 1-(4-pyridinyl)-(1122-54-9)
- EPAの化学物質情報
- 4 · 4-Acetylpyridine (1122-54-9)
化学的性質
化学的特性clear light yellow to brownish liquid
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 63.6% (89 of 140) of all reports.
Warning
H315 (36.4%): 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 140 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory Information
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Methyl 4-pyridyl ketone: Does not have an individual approval but may be used under an appropriate group standard
DOT LabelPoison
Fire HazardsThis chemical is probably combustible. (NTP, 1992)
Health HazardsSYMPTOMS: Symptoms of exposure to this compound may include irritation of the skin, eyes, mucous membranes and upper respiratory tract.
Reactive GroupAmines, Phosphines, and Pyridines
Reactivity Profile
4-ACETYLPYRIDINE is incompatible with strong oxidizing agents and strong reducing agents. (NTP, 1992). Amines are chemical bases. They neutralize acids to form salts plus water. These acid-base reactions are exothermic. The amount of heat that is evolved per mole of amine in a neutralization is largely independent of the strength of the amine as a base. Amines may be incompatible with isocyanates, halogenated organics, peroxides, phenols (acidic), epoxides, anhydrides, and acid halides. Flammable gaseous hydrogen is generated by amines in combination with strong reducing agents, such as hydrides.
Air and Water ReactionsSoluble in water.
Hazard Classes and CategoriesSkin Irrit. 2 (36.4%)
安全と保護具
Fire FightingFires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992)
First Aid
EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.
Nonfire Spill Response
SMALL SPILLS AND LEAKAGE: If you should spill this chemical, use absorbent paper to pick up all liquid spill material. Seal the absorbent paper, as well as any of your clothing which may be contaminated, in a vapor-tight plastic bag for eventual disposal. Wash any surfaces you may have contaminated with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.
Isolation and EvacuationExcerpt from ERG Guide 153 [Substances - Toxic and/or Corrosive (Combustible)]:
Personal Protective Equipment (PPE)MINIMUM PROTECTIVE CLOTHING: If Tyvek-type disposable protective clothing is not worn during handling of this chemical, wear disposable Tyvek-type sleeves taped to your gloves.
安全データ
- F
- 8
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- OB5426000
- hs_code
- 29333999
- risk_code
- 36/37/38-36/38-22
- 化審法
- (5)-3706
- 消防法
- 危-4-3-III
- hazard_code
- Xi,Xn
- hazard_note
- Irritant
- safety_code
- 26-36-37/39
- Hazard Classifications
- Acute Tox. 4 Oral
- ストレージクラス
- 10 - Combustible liquids
化学と産業
用途と製造
General Manufacturing InformationEthanone, 1-(4-pyridinyl)-: ACTIVE
応用分野
用途有機合成原料。
使用4-Acetylpyridine is a acetylated pyridine used in the preparation of nitrogen containing bicyclic heterocycles and other organic compounds. 4-Acetylpyridine is also present in mainstream cigarette smo ke.
一般的な説明Dark amber liquid.
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