Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
4-Chlorobenzophenone
2-BROMO-1-(4-CHLOROPHENYL)ETHAN-1-ONE · chlorobenzophenone · p-Chlorobenzophenone · 4-CHLOROPHENACYL BROMIDE · Photoinitiator CBP · p-CBP · AKOS 90589 · IHT-PI CBP
식별자 및 물리적 특성
| CAS No. | 134-85-0 |
|---|---|
| 분자식 | C13H9ClO |
| 평균 분자량 | 216.66 g/mol |
| 단동위원소 질량 | 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 |
화학 및 물리적 성질
| XLogP | 4.1 |
|---|---|
| 극성 표면적 | 17.1 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 1 |
| 회전 가능 결합 수 | 2 |
| 무거운 원자 수 | 15 |
| 형식 전하 | 0 |
| 복잡도 | 213 |
| 물질 분류 | Other Classes -> Benzophenones |
| 의약품 | Pharmaceuticals -> Metabolite of Cetirizine |
| SpringerMaterials Properties | 13C nuclear magnetic resonance spectrum |
| Color/Form | Needles from alcoholWhite to off-white, crystalline powder |
| 용해도 | Soluble in ethanol, ether, and acetoneslightly soluble in carbon tetrachlorideSoluble in benzene클로로포름(약간 용해됨), 에틸아세테이트(약간 용해됨), 메탄올(약간 용해됨) |
| 끓는 점 | 332 °C195-196 °C/17 mmHg (lit.) |
| 녹는점 | 78 °C74-76 °C (lit.) |
| 증기압 | 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/ |
| 밀도 | 1.1459 (rough estimate) |
| 굴절률 | 1.5260 (estimate) |
| 인화점 | 143°C |
| 저장 조건 | 2-8°C |
| 물리적 상태 | 가루 |
| 색상 | 흰색에서 황백색까지 |
| 용해도 | 20.706mg/L at 29℃ |
| BRN | 512043 |
| 헨리 상수 | 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(분배 계수) | 3.748 at 25℃ |
| NIST | Methanone, (4-chlorophenyl)phenyl-(134-85-0) |
| EPA | Methanone, (4-chlorophenyl)phenyl- (134-85-0) |
화학적 성질
White to off-white powder
안전 및 규제
| GHS 분류 | 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. |
|---|---|
| 규제 정보 | 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 |
| 유해성 요약 | May cause irritation[MSDSonline] See Benzophenone. |
| Hazard Classes and Categories | Aquatic Acute 1 (11.5%) |
| 처리 방법 | 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. |
| 체내 부담 | 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). |
| 환경 거동 | 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).AQUATIC 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 adsorb to suspended solids and sediment(SRC). Volatilization from water surfaces is expected(3) based upon an estimated Henry's Law constant of 1.4X10-6 atm-cu m/mole(SRC), developed using a fragment constant estimation method(4). Using this Henry's Law constant and an estimation method(3), volatilization half-lives for a model river and model lake are 25 days and 278 days, respectively(SRC). According to a classification scheme(5), an estimated BCF of 24(SRC), from an estimated log Kow of 3.79(6) and a regression-derived equation(7), suggests the potential for bioconcentration in aquatic organisms is low(SRC). 4-Chlorobenzophenone absorbs light at 260 nm (UV max)(8) indicating that this substance may undergo direct photolysis in the environment(3). Biodegradation of 4-chlorobenzophenone in water 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(9).ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), 4-chlorobenzophenone, which has an estimated vapor pressure of 1.1X10-4 mm Hg at 25 °C(SRC), determined from a fragment constant method(2), is expected to exist solely as a vapor in the ambient atmosphere. Vapor-phase 4-chlorobenzophenone 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 5.3 days(SRC), calculated from its rate constant of 1.4X10-6 cu cm/molecule-sec at 25 °C(SRC) that was derived using a structure estimation method(3). 4-Chlorobenzophenone absorbs light at 260 nm (UV max)(4) indicating that this substance may undergo direct photolysis in the environment(5). |
| Soil Adsorption/Mobility | Using a structure estimation method based on molecular connectivity indices(1), the Koc of 4-chlorobenzophenone can be estimated to be 1,700(SRC). According to a classification scheme(2), this estimated Koc value suggests that 4-chlorobenzophenone is expected to have low mobility in soil. |
| Artificial Pollution Sources | 4-Chlorobenzophenone's production and use as a chemical intermediate(1) may result in its release to the environment through various waste streams(SRC). |
| Environmental Biodegradation | AEROBIC: Biodegradation data for 4-chlorobenzophenone were not available(SRC, 2006). However, benzophenone, present at 100 mg/L, reached 0% of its theoretical BOD in 2 weeks using an activated sludge inoculum at 30 mg/L and the Japanese MITI test(1). Based on the screening test data for this structurally similar chemical, biodegradation of 4-chlorobenzophenone is expected to be slow although the test was only run for two weeks and may not have allowed for acclimation. |
| Environmental Bioconcentration | An estimated BCF of 24 was calculated in fish for 4-chlorobenzophenone(SRC), using an estimated log Kow of 3.79(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 4-chlorobenzophenone is estimated as 1.4X10-6 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that 4-chlorobenzophenone is expected to volatilize from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 25 days(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 280 days(SRC). 4-Chlorobenzophenone's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). 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(3). |
| Environmental Abiotic Degradation | The rate constant for the vapor-phase reaction of 4-chlorobenzophenone with photochemically-produced hydroxyl radicals has been estimated as 3.0X10-12 cu cm/molecule-sec at 25 °C(SRC) using a structure estimation method(1). This corresponds to an atmospheric half-life of about 5.3 days at an atmospheric concentration of 5X10+5 hydroxyl radicals per cu cm(1). 4-Chlorobenzophenone is not expected to undergo hydrolysis in the environment due to the lack of functional groups that hydrolyze under environmental conditions(2). 4-Chlorobenzophenone absorbs light at 260 nm (UV max)(3) indicating that this substance may undergo direct photolysis in the environment(2). |
| Probable Routes of Human Exposure | Occupational exposure to 4-chlorobenzophenone may occur through inhalation or dermal contact with this compound at workplaces where 4-chlorobenzophenone is produced or used. (SRC) |
| Environmental Fate/Exposure Summary | 4-Chlorobenzophenone's production and use as a chemical intermediate may result in its release to the environment through various waste streams. If released to air, an estimated vapor pressure of 1.1X10-4 mm Hg at 25 °C indicates 4-chlorobenzophenone will exist solely as a vapor in the atmosphere. Vapor-phase 4-chlorobenzophenone will be degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicalsthe half-life for this reaction in air is estimated to be 5.3 days. 4-Chlorobenzophenone absorbs light at 260 nm (UV max) indicating that this substance may undergo direct photolysis in the environment. If released to soil, 4-chlorobenzophenone is expected to have low mobility based upon an estimated Koc of 1,700. Volatilization from moist soil surfaces is expected to be an important fate process based upon an estimated Henry's Law constant of 1.4X10-6 atm-cu m/mole. However, adsorption to soil is expected to attenuate volatilization. 4-Chlorobenzophenone may volatilize from dry soil surfaces based upon its vapor pressure. 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. If released into water, 4-chlorobenzophenone is expected to adsorb to suspended solids and sediment based upon the estimated Koc. Biodegradation of 4-chlorobenzophenone in water is expected to be slow based on the screening test data for the structurally similar substance benzophenone. Volatilization from water surfaces is expected to be an important fate process based upon this compound's estimated Henry's Law constant. Estimated volatilization half-lives for a model river and model lake are 25 and 280 days, respectively. An estimated BCF of 24 suggests the potential for bioconcentration in aquatic organisms is low. Hydrolysis is not expected to be an important environmental fate process since this compound lacks functional groups that hydrolyze under environmental conditions. Occupational exposure to 4-chlorobenzophenone may occur through inhalation or dermal contact with this compound at workplaces where 4-chlorobenzophenone is produced or used. (SRC) |
| 수질 위해 등급(WGK) | 2 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | AM5978800 |
| 관세 코드 | 29147000 |
| F 고인화성물질 | 19 |
| 저장 분류 | 11 - Combustible Solids |
| 유해 물질 데이터 | 134-85-0(Hazardous Substances Data) |
용도
용도
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.