化工社化工社 化学情報印刷レポート · 研究参考用
4-クロロベンゾフェノン
4-クロロベンゾフェノン · フェニル(4-クロロフェニル)ケトン · 4'-クロロベンゾフェノン · (4-クロロフェニル)フェニルケトン · 1-クロロ-4-ベンゾイルベンゼン · p-クロロベンゾフェノン · 4-クロロ[1,1'-カルボニルビスベンゼン] · クロロベンゾフェノン
識別子と物理属性
| CAS No. | 134-85-0 |
|---|---|
| 分子式 | C13H9ClO |
| 平均分子量 | 216.66 g/mol |
| 単同位体質量 | 216.03419259 g/mol |
| SMILES | O=C(c1ccccc1)c1ccc(Cl)cc1 |
| InChIKey | UGVRJVHOJNYEHR-UHFFFAOYSA-N |
| PubChem CID | 8653 |
| ChEMBL | CHEMBL3560455 |
| ChEBI | CHEBI:167846 |
| EC No. | 205-160-7 |
| DTXSID | DTXSID2051687 |
| 現地名 | 4-クロロベンゾフェノン |
化学・物理的性質
| XLogP | 4.1 |
|---|---|
| 極性表面積 | 17.1 |
| 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 | 15 |
| 形式電荷 | 0 |
| 複雑度 | 213 |
| 物質分類 | Other Classes -> Benzophenones |
| 医薬品 | Pharmaceuticals -> Metabolite of Cetirizine |
| SpringerMaterials Properties | 13C nuclear magnetic resonance spectrum |
| Color/Form | Needles from alcoholWhite to off-white, crystalline powder |
| 溶解度 | Soluble in ethanol, ether, and acetoneslightly soluble in carbon tetrachlorideSoluble in benzeneクロロホルム（微量）、酢酸エチル（微量）、メタノール（微量）20.706mg/L at 29℃ |
| 沸点 | 332 °C195-196 °C/17 mmHg (lit.) |
| 融点 | 78 °C74-76 °C (lit.) |
| 蒸気圧 | 0.00011 [mmHg]0.015Pa at 25℃ |
| Physical Description | White to off-white solid[HSDB] Off-white crystalline powder[MSDSonline] |
| Collision Cross Section | 151.1 Ų [M+Na]+ [CCS Type: DTBuffer gas: N2Ionization: ESI+Dataset: TOXCASTSource Identifier: DTXSID2051687] |
| Other Experimental Properties | UV: 6-449 (Organic Electronic Spectral Data, Phillips et al, John Wiley & Sons, New York) /Benzophenone, 3-chloro/ |
| 密度 | 1.1459 (rough estimate) |
| 屈折率 | 1.5260 (estimate) |
| 引火点 | 143°C |
| 貯蔵条件 | 2-8°C |
| 外観・状態 | 粉 |
| 色 | ホワイトからオフホワイト |
| BRN | 512043 |
| ヘンリー定数 | 7.0×100 mol/(m3Pa) at 25℃, HSDB (2015) |
| InChI | 1S/C13H9ClO/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9H |
| InChIKey | UGVRJVHOJNYEHR-UHFFFAOYSA-N |
| SMILES | Clc1ccc(cc1)C(=O)c2ccccc2 |
| LogP（分配係数） | 3.748 at 25℃ |
| CAS データベース | 134-85-0(CAS DataBase Reference) |
| NISTの化学物質情報 | Methanone, (4-chlorophenyl)phenyl-(134-85-0) |
| EPAの化学物質情報 | Methanone, (4-chlorophenyl)phenyl- (134-85-0) |
化学的特性
White to off-white powder
安全性と法規制
| GHS 分類 | This chemical does not meet GHS hazard criteria for 80.8% (42 of 52) of all reports.WarningH400 (11.5%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]P273, P391, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 52 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 規制情報 | Chemical: Methanone, (4-chlorophenyl)phenyl-Status: Active Update: 27-03-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/19349Methanone, (4-chlorophenyl)phenyl-: Does not have an individual approval but may be used under an appropriate group standard |
| 有害性の概要 | May cause irritation[MSDSonline] See Benzophenone. |
| Hazard Classes and Categories | Aquatic Acute 1 (11.5%) |
| 処分方法 | SRP: The most favorable course of action is to use an alternative chemical product with less inherent propensity for occupational exposure or environmental contamination. Recycle any unused portion of the material for its approved use or return it to the manufacturer or supplier. Ultimate disposal of the chemical must consider: the material's impact on air qualitypotential migration in soil or watereffects on animal, aquatic, and plant lifeand conformance with environmental and public health regulations. |
| 体内負荷 | 4-Chlorobenzophenone was detected, not quantified, in one sample of human adipose tissue collected in fiscal year 1982 during the Environmental Protection Agency's National Human Adipose Tissue Survey (NHATS)(1,2). |
| 環境中動態 | TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 1,700(SRC), determined from a structure estimation method(2), indicates that 4-chlorobenzophenone is expected to have low mobility in soil(SRC). Volatilization of 4-chlorobenzophenone from moist soil surfaces is expected to be an important fate process(SRC) given an estimated Henry's Law constant of 1.4X10-6 atm-cu m/mole(SRC), using a fragment constant estimation method(3). However, adsorption to soil is expected to attenuate volatilization(SRC). 4-Chlorobenzophenone is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 1.1X10-4 mm Hg(SRC), determined from a fragment constant method(4). Biodegradation of 4-chlorobenzophenone in soil is expected to be slow based on 0% degradation of the structurally similar substance benzophenone after 28 days in a screening test using an activated sludge inoculum(5). |
用途
用途
有機合成原料。
使用
4-Chlorobenzophenone, is a building block used in various chemical synthesis. It can be used for the preparation of a variety of functionalized Coumarin derivatives.
製法・合成法
純化方法
Recrystallise it from EtOH. [Wagner et al. J Am Chem Soc 108 7727 1986, Beilstein 7 H 419, 7 I 227, 7 II 359, 7 III 2072, 7 IV 1375.]