기본 정보
- 표준 SMILES
O=C(OO)c1cccc(Cl)c1- InChIKey
NHQDETIJWKXCTC-UHFFFAOYSA-N- 분자식
- C7H5ClO3
- 평균 분자량
- 172.56 g/mol
- 단동위원소 질량
- 171.9927217
개요
This solid peroxide is sensitive to heat. Storage of this material must be done so with stringent temperature control measures. Its explosion hazard is also mitigated by mixing the peroxide in a solvent slurry.
이름 및 식별자
- 우선 이름
- m-Chloroperbenzoic acid
- IUPAC
- 3-chlorobenzenecarboperoxoic acid
- 현지명
- 3-클로로페록시벤조산
- 영어명
- 3-Chloroperoxybenzoic acid
- 분자식
- C7H5ClO3
- 분자량
- 172.57
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
937-14-4- PubChem CID
- 70297
- DTXSID
DTXSID0061325- ChEMBL
CHEMBL458855- ChEBI
CHEBI:52091- UNII
- G203D4H1RB
- EC Number
- 213-322-3
- Nikkaji
- J27.520D
물성
구조 계산 물성
- XLogP
- 2.4
- 극성 표면적
- 46.5 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 11
- 형식 전하
- 0
- 복잡도
- 149
실험 및 물리화학적 성질
Physical Description
This solid peroxide is sensitive to heat. Storage of this material must be done so with stringent temperature control measures. Its explosion hazard is also mitigated by mixing the peroxide in a solvent slurry.
Solid; [CAMEO] White, wet crystalline aggregates; [Alfa Aesar MSDS]
물리화학적 성질
- 녹는점
- 69 · 69-71 °C(lit.)
- 끓는 점
- 244.67 °C · 244.67°C (rough estimate)
- 밀도
- 0.56 · 0.56
- 증기압
- 0.373 Pa · 0.373Pa at 25℃
- 굴절률
- 1.458 · 1.4580 (estimate)
- 저장 조건
- 2 · 2-8°C
- 용해도
- 클로로포름(약간 용해됨), 에틸아세테이트(약간 용해됨), 메탄올(약간 용해됨)
- 산도 계수 (pKa)
- 7.57 · 7.57 (in water @ 25 °C)
- 물리적 상태
- 촉촉한 파우더
- 색상
- 하얀색
- 수소이온지수(pH)
- 4.5 · 4.5@25 °C (saturated aq. sol)
- 냄새
- 약간 자극적인 냄새
- 수용성
- 불용성
- BRN
- 608317 · 608317
- 안정성
- 강한 산화제 - 가연성 물질과 접촉하면 화재가 발생할 수 있습니다. 충격이나 열에 민감할 수 있습니다. 유기 물질과 호환되지 않으며 강력한 환원제입니다.
- InChI
- 1S/C7H5ClO3/c8-6-3-1-2-5(4-6)7(9)11-10/h1-4,10H
- InChIKey
- NHQDETIJWKXCTC-UHFFFAOYSA-N
- SMILES
- OOC(=O)c1cccc(Cl)c1
- LogP
- 1.03 at · 1.03 at 25℃
- NIST
- 3 · 3-Chloroperbenzoic acid(937-14-4)
- EPA
- 3 · Benzenecarboperoxoic acid, 3-chloro- (937-14-4)
화학적 성질
White moist powder
안전 및 규제
GHS 분류
GHS Classification
Danger
H226 (60%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P220, P233, P234, P235, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P271, P272, P280, P283, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P303+P361+P353, P304+P340, P305+P351+P338, P305+P354+P338, P306+P360, P316, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P363, P370+P378, P371+P380+P375, P403, P403+P233, P403+P235, P405, P410, P411, P420, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 60 reports by companies from 22 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: Benzenecarboperoxoic acid, 3-chloro-
Status: Active Update: 19-12-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/27379
Benzenecarboperoxoic acid, 3-chloro-: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
A strong oxidizing agent that may ignite combustible materials; Explosion hazard by heat, shock, friction, or contamination; [CAMEO] Wetted with 57-86% water; An oxidizer that may cause fire on contact with combustible materials; May explode on heating; Causes irritation or burns; [Sigma-Aldrich MSDS]
CSL Reaction Information
CSL00076
3-CHLOROPEROXYBENZOIC ACID + 2-BROMO-6-METHYLPYRIDINE
exploded on the rotovap after work up
Explosive
User-Reported
7/8/18
안전 및 보호
Protective Action Criteria (PAC)
5.4 [mg/m3]
60 [mg/m3]
360 [mg/m3]
독성 정보
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- SD9470000
- ridadr
- UN 3106 5.2
- HS 번호
- 29163990
- risk_code
- 5-8-36/37/38-43-7-34-22
- hazard_code
- O,Xi,C
- safety_code
- 17-26-36/37-45-36/37/39-3/7-14-27-7/9
- 포장분류
- II
- 위험 등급
- 5.2
- 기존화학 물질
- KE-05526
- F 고인화성물질
- 4.4
- Hazard Classifications
- Aquatic Acute 1Aquatic Chronic 1Eye Dam. 1Org. Perox. DSkin Corr. 1CSkin Sens. 1
- 스토리지 클래스
- 5.2 - Organic peroxides and self-reacting hazardous materials
화학 및 산업
약리 정보
MeSH Pharmacological Classification
Substances used for the detection, identification, analysis, etc. of chemical, biological, or pathologic processes or conditions. Indicators are substances that change in physical appearance, e.g., color, at or approaching the endpoint of a chemical titration, e.g., on the passage between acidity and alkalinity. Reagents are substances used for the detection or determination of another substance by chemical or microscopical means, especially analysis. Types of reagents are precipitants, solvents, oxidizers, reducers, fluxes, and colorimetric reagents. (From Grant & Hackh's Chemical Dictionary, 5th ed, p301, p499)
Electron-accepting molecules in chemical reactions in which electrons are transferred from one molecule to another (OXIDATION-REDUCTION).
용도 및 제조
응용 분야
용도3-Chloroperoxybenzoic acid is a strong oxidizing agent used in the oxidation reactions such as aldehydes and ketones to esters (Bayer-Villiger-Oxidation), olefines to epoxides, sulfides to sulfoxides and sulfones, and amines to nitroalkanes, N-oxides.
일반 설명3-Chloroperoxybenzoic acid is sensitive to heat. Storage of 3-Chloroperoxybenzoic acid must be done so with stringent temperature control measures. It's explosion hazard is also mitigated by mixing the peroxide in a solvent slurry.
상·하류 제품 정보
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하류 제품
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