3-クロロプロピオニルクロリド
3-Chloropropionyl chloride
基本情報
- CAS
625-36-5- 標準SMILES
O=C(Cl)CCCl- InChIKey
INUNLMUAPJVRME-UHFFFAOYSA-N- 分子式
- C3H4Cl2O
- 平均分子量
- 126.97 g/mol
- 単同位体質量
- 125.96392011
名称と識別子
- 優先名称
- 3-Chloropropionyl chloride
- IUPAC
- 3-chloropropanoyl chloride
- 現地名
- 3-クロロプロピオニルクロリド
- 英語名
- 3-Chloropropionyl chloride
- 分子式
- C3H4Cl2O
- 分子量
- 126.97
名称と別名
3-Chloropropionyl chloride3-Chloropropanoyl chloridePropanoyl chloride, 3-chloro-3-Chloropropionic acid chlorideUNII-24PO18998IEINECS 210-890-4NSC-84180betachloropropionyl chloride24PO18998IDTXSID5060801beta-Chloropropionic acid chlorideEC 210-890-4
名称をさらに表示
3-クロロプロピオニルクロリド3-クロロプロピオン酸クロライド塩化3-クロロプロピオニル 塩化物塩化3-クロロプロピオニルβ-クロロプロピオニルクロライド3‐クロロプロピオニルクロリド塩化3-クロロプロパノイルChloropropionyl chlorideoropropionyL3-Chloropropionyl ch3-Chlorpropionylchlorid-Chloropropanoylchloride3-Chloropropinyl chloride3-chloro-propanoylchlorid3'ChloropropionylChloride
(CHLOROMETHYL)ACETYL CHLORIDE.beta.-Chloropropionic acid chloride.OMEGA.-CHLOROPROPANOYL CHLORIDE.OMEGA.-CHLOROPROPIONYL CHLORIDEPROPANOIC ACID,3-CHLORO,CHLORIDEBETA.-CHLOROPROPIONIC ACID CHLORIDERefChem:935343Chloropropanoyl chloride
データベース識別子
- CAS
625-36-5- PubChem CID
- 69364
- DTXSID
DTXSID5060801- UNII
- 24PO18998I
- EC Number
- 210-890-4
- Nikkaji
- J501K
物性
構造計算による物性
- XLogP
- 1.3
- 極性表面積
- 17.1 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 1
- 回転可能結合数
- 2
- 重原子数
- 6
- 形式電荷
- 0
- 複雑度
- 52.8
実験および物理化学的性質
Chemical ClassesToxic Gases & Vapors -> Acid Halides
SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy
Physical DescriptionClear light yellow liquid; [Sigma-Aldrich MSDS]
物理化学的性質
- 融点
- -32 °C · -32 °C
- 沸点
- 143 · 143-145 °C(lit.)
- 比重(密度)
- 1.33 g/mL · 1.33 g/mL at 25 °C(lit.)
- 蒸気圧
- 10 hPa · 10.0 hPa
- 屈折率
- 20 · n20/D 1.457(lit.)
- 闪点
- 146 °F · 146 °F
- 貯蔵温度
- Flammables area
- 溶解性
- クロロホルム、酢酸エチル
- 外見
- 液体
- 色
- 赤茶色
- PH
- 7 · <7 (H2O)
- 爆発限界(explosive limit)
- 8.8 · 8.8-20.2%(V)
- 水溶解度
- 反応する
- BRN
- 635814 · 635814
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
Danger
H290 (68.9%): May be corrosive to metals [Warning Corrosive to Metals]
P234, P260, P264, P264+P265, P270, P271, P280, P284, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P320, P321, P330, P363, P390, P403+P233, P405, P406, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 180 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory Information
Chemical: Propanoyl chloride, 3-chloro-
Status: Active Update: 06-07-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/16338
3-Chloropropionyl chloride: HSNO Approval: HSR004261 Approved with controls
Hazards Summary
Reacts violently with water; Causes burns and lachrymation; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; Highly toxic by inhalation; Harmful by ingestion; [Sigma-Aldrich MSDS] See Chloropivaloyl chloride and Trimethylacetyl chloride.
Hazard Classes and CategoriesMet. Corr. 1 (68.9%)
毒性情報
Adverse EffectsDermatotoxin - Skin burns.
Toxicity DataLC50 (rat) = 1,000 mg/m3/1hr
安全データ
- F
- 21
- wgk
- 1
- tsca
化学と産業
用途と製造
General Manufacturing InformationPropanoyl chloride, 3-chloro-: ACTIVE
応用分野
説明3-Chloropropionyl chloride is an important bifunctional reagent. It is capable of acylation and possesses a 2-chloro-ethyl fragment (CH2CH2Cl), which can be subjected to nucleophilic substitution and serves as a masked vinyl group. It can be used as a starting material in many reactions to construct a variety of (hetero)cyclic compounds.
使用3-Chloropropionyl chloride is a reagent used in the synthesis of Beclamide (B119400), which is a chlorinated benzylpropanamide used as an anticonvulsant drug. It is used in the treatment of tonic-clonic seizyres and has sedative properties.
調製方法
製造方法3-Chloropropionyl chloride (1) is commercially available and can be prepared from β-propiolactone (2) and thionyl chloride.1 Other standard methods available for the preparation of acyl chlorides can also be applied: the reaction of acrylic acid (3) or 3-chloropropionic acid (4) with thionyl chloride, phosphoryl chloride, phosgene, or phosphorus trichloride.
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上流原料
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