基本情報
- 標準SMILES
O=C(Cl)COc1ccccc1- InChIKey
PKUPAJQAJXVUEK-UHFFFAOYSA-N- 分子式
- C8H7ClO2
- 平均分子量
- 170.59 g/mol
- 単同位体質量
- 170.01345714
名称と識別子
- 優先名称
- Phenoxyacetyl chloride
- IUPAC
- 2-phenoxyacetyl chloride
- 現地名
- フェノキシアセチル クロリド
- 英語名
- Phenoxyacetyl chloride
- 分子式
- C8H7ClO2
- 分子量
- 170.59
名称と別名
名称をさらに表示
データベース識別子
- CAS
701-99-5- PubChem CID
- 69703
- DTXSID
DTXSID1061029- UNII
- NS65CKB849
- EC Number
- 211-862-4
- Nikkaji
- J62.847F
物性
構造計算による物性
- XLogP
- 2.3
- 極性表面積
- 26.3 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
- 3
- 重原子数
- 11
- 形式電荷
- 0
- 複雑度
- 130
物理化学的性質
- 融点
- 100 · 100-100.5 °C
- 沸点
- 225 · 225-226 °C (lit.)
- 比重(密度)
- 1.235 g/mL · 1.235 g/mL at 25 °C (lit.)
- 屈折率
- 20 · n20/D 1.534(lit.)
- 闪点
- 227 °F · 227 °F
- 貯蔵温度
- Store at RT.
- 外見
- 液体
- 色
- やや黄色~褐色の透明
- 水溶解度
- 水と反応する。
- BRN
- 607585 · 607585
- InChI
- InChI=1S/C8H7ClO2/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2
- InChIKey
- PKUPAJQAJXVUEK-UHFFFAOYSA-N
- SMILES
- C(Cl)(COC1=CC=CC=C1)=O
- CAS データベース
- 701 · 701-99-5(CAS DataBase Reference)
- NISTの化学物質情報
- Acetyl chloride, phenoxy-(701-99-5)
- EPAの化学物質情報
- Acetyl chloride, phenoxy- (701-99-5)
化学的性質
化学的特性Colorless to brown liquid
安全と法規制
GHS分類
GHS Classification
Danger
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P261, P264, P271, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P363, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 49 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Peroxide Forming Chemical
Phenoxyacetyl chloride
D: Other compounds that may form peroxides
Kelly
安全データ
- F
- 10-19
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 3265 8/PG 2
- hs_code
- 29189090
- risk_code
- 14-34-36/37
- 化審法
- (3)-1714, (9)-1262
- 消防法
- 危-4-3-III
- hazard_code
- C
- safety_code
- 26-36/37/39-45
- hazard_class
- 8
- packing_group
- II
- Hazard Classifications
- Skin Corr. 1BSTOT SE 3
- ストレージクラス
- 8A - Combustible corrosive hazardous materials
化学と産業
用途と製造
応用分野
使用Acylation of D- and DL-WV with phenoxyacetyl chloride, followed by cleavage of the t-butyl ester,afforded the penultimate penicilloic acids. Phenoxyacetyl chloride was used in the synthesis of series of macrocyclic bis-β-lactams, 5-phenyl-6-epiphenoxymethylpenicillin benzyl ester, N-protected guanosine derivatives, useful in RNA synthesis, phenyloxyketene, for cycloaddition to imines leading to β-lactams. Treatment of iminophosphoranes with phenoxyacetyl chloride afforded respectively the trans- and cis-3-(acylamino)-p-lactams. By the oxidative addition of stannous fluoride to allyliodide, with 1, 2-O-isopropylidene-D-glyceraldehyde and phenoxyacetyl chloride results in the predominant formation of erythro homoallylester, which is in turn converted into 2-deoxy-D-ribose. The 4-disubstituted P-lactams (4a-c and 6a-b) were prepared through the reaction of N,N-diphenylhydrazones and N-methyl-N-phenylhydrazones of ketones with phenoxyacetyl chloride/Et3N in dichloromethane.
調製方法
純化方法If it has no OH band in the IR then distil it in a vacuum, taking precautions for the moisture-sensitive compound. If it contains free acid (due to hydrolysis, OH bands in the IR), then add an equal volume of redistilled SOCl2, reflux for 2-3hours, evaporate and distil the residue in a vacuum as before. The amide has m 101o. [McElvain & Carney J Am Chem Soc 68 2592 1946, Beilstein 6 III 613.]
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