基本情報
- 標準SMILES
O=C(OO)c1cccc(Cl)c1- InChIKey
NHQDETIJWKXCTC-UHFFFAOYSA-N- 分子式
- C7H5ClO3
- 平均分子量
- 172.56 g/mol
- 単同位体質量
- 171.9927217
概要
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.
名称と識別子
- 優先名称
- m-Chloroperbenzoic acid
- IUPAC
- 3-chlorobenzenecarboperoxoic acid
- 現地名
- 3-クロロ過安息香酸
- 英語名
- 3-Chloroperoxybenzoic acid
- 分子式
- C7H5ClO3
- 分子量
- 172.57
名称と別名
3-Chloroperoxybenzoic acid937-14-43-Chloroperbenzoic acidM-Chloroperoxybenzoic acidM-Chloroperbenzoic acidMCPBA3-Chlorobenzenecarboperoxoic acidm-CPBABenzenecarboperoxoic acid, 3-chloro-m-Chlorobenzoyl hydroperoxidePerbenzoic acid, m-chloro-Peroxybenzoic acid, m-chloro-
名称をさらに表示
3-クロロ過安息香酸3-クロロペルオキシ安息香酸m-クロロペルオキシ安息香酸3-クロロベンゼンペルオキシカルボン酸m-クロロ過安息香酸3-クロロ過安息香酸 (約30%水含む)M‐クロロ過安息香酸3-クロロ過安息香酸(19~22%含水)M-クロロ過安息香酸 (水分含有)3-クロロ過安息香酸 (CONTAINS WATER AND CHLOROBENZOIC ACID)3-(クロロペルオキシ)安息香酸M-Chloroperoxybenzoic3-Chloroperoxybenzoic Acid (MCPBA)3-ChL3-CHLOROPEROXYBENZOIC ACID, 50-55%
G203D4H1RBNSC-97094DTXSID0061325CHEBI:52091RefChem:93524DTXCID7048879213-322-33-chlorobenzoperoxoic acid
データベース識別子
- CAS
937-14-4- PubChem CID
- 70297
- DTXSID
DTXSID0061325- ChEMBL
CHEMBL458855- ChEBI
CHEBI:52091- UNII
- G203D4H1RB
- EC Number
- 213-322-3
- Nikkaji
- J27.520D
物性
構造計算による物性
- XLogP
- 2.4
- 極性表面積
- 46.5 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 3
- 回転可能結合数
- 2
- 重原子数
- 11
- 形式電荷
- 0
- 複雑度
- 149
実験および物理化学的性質
Chemical ClassesOther Classes -> Other Organic Compounds
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]
物理化学的性質
- 融点
- 69 · 69-71 °C(lit.)
- 沸点
- 244.67 °C · 244.67°C (rough estimate)
- 比重(密度)
- 0.56 · 0.56
- 蒸気圧
- 0.373 Pa · 0.373Pa at 25℃
- 屈折率
- 1.458 · 1.4580 (estimate)
- 貯蔵温度
- 2 · 2-8°C
- 溶解性
- Chloroform (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)
- 酸解離定数(Pka)
- 7.57 · 7.57 (in water @ 25 °C)
- 外見
- モイストパウダー
- 色
- 白い
- PH
- 4.5 · 4.5@25 °C (saturated aq. sol)
- 臭い (Odor)
- わずかな刺激臭
- 水溶解度
- 不溶性
- Decomposition
- 88 °C · >88 °C
- BRN
- 608317 · 608317
- 安定性
- 強力な酸化剤 - 可燃物と接触すると、火災の原因となる場合があります。衝撃や熱に弱い場合があります。有機物と相容れない、強力な還元剤。
- 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℃
- CAS データベース
- 937 · 937-14-4(CAS DataBase Reference)
- NISTの化学物質情報
- 3 · 3-Chloroperbenzoic acid(937-14-4)
- EPAの化学物質情報
- 3 · Benzenecarboperoxoic acid, 3-chloro- (937-14-4)
化学的性質
化学的特性White moist powder
安全と法規制
GHS分類
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.
危険有害性情報
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
DOT LabelOrganic Peroxide
Fire HazardsExcerpt from ERG Guide 145 [Organic Peroxides (Heat and Contamination Sensitive)]:
Health HazardsExcerpt from ERG Guide 145 [Organic Peroxides (Heat and Contamination Sensitive)]:
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]
Reactive GroupHalogenated Organic Compounds
Reactivity AlertsExplosive
Reactivity ProfileMay explode from heat, shock, friction or contamination. May ignite combustibles (wood, paper, oil, clothing, etc.). May be ignited by heat, sparks or flames.
Air and Water ReactionsNo rapid reaction with air. No rapid reaction with water.
Hazard Classes and CategoriesFlam. Liq. 3 (60%)
CSL Reaction Information
CSL00076
3-CHLOROPEROXYBENZOIC ACID + 2-BROMO-6-METHYLPYRIDINE
exploded on the rotovap after work up
Explosive
User-Reported
7/8/18
安全と保護具
Fire FightingExcerpt from ERG Guide 145 [Organic Peroxides (Heat and Contamination Sensitive)]:
First AidExcerpt from ERG Guide 145 [Organic Peroxides (Heat and Contamination Sensitive)]:
Nonfire Spill ResponseExcerpt from ERG Guide 145 [Organic Peroxides (Heat and Contamination Sensitive)]:
Isolation and EvacuationExcerpt from ERG Guide 145 [Organic Peroxides (Heat and Contamination Sensitive)]:
Protective Action Criteria (PAC)
5.4 [mg/m3]
60 [mg/m3]
360 [mg/m3]
Personal Protective Equipment (PPE)Excerpt from ERG Guide 145 [Organic Peroxides (Heat and Contamination Sensitive)]:
毒性情報
Adverse EffectsDermatotoxin - Skin burns.
安全データ
- F
- 4.4
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- SD9470000
- ridadr
- UN 3106 5.2
- hs_code
- 29163990
- risk_code
- 5-8-36/37/38-43-7-34-22
- 化審法
- (3)-3987
- 消防法
- 危-5-II
- hazard_code
- O,Xi,C
- safety_code
- 17-26-36/37-45-36/37/39-3/7-14-27-7/9
- hazard_class
- 5.2
- packing_group
- II
- Hazard Classifications
- Aquatic Acute 1Aquatic Chronic 1Eye Dam. 1Org. Perox. DSkin Corr. 1CSkin Sens. 1
- ストレージクラス
- 5.2 - Organic peroxides and self-reacting hazardous materials
化学と産業
薬理情報
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).
用途と製造
UsesAn oxidizing agent; [ChemIDplus]
General Manufacturing InformationBenzenecarboperoxoic acid, 3-chloro-: ACTIVE
応用分野
用途有機合成において酸化剤としてしばしば用いられる有機塩素化合物であるものの、比較的不安定な物質であり取り扱いには注意を要する。
使用3-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.
一般的な説明3-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.
調製方法
純化方法Recrystallise MCPBA from CH2Cl2 [Traylor & Mikztal J Am Chem Soc 109 2770 1987]. Peracid of 99+% purity can be obtained by washing commercial 85% material with phosphate buffer pH 7.5 and drying the residue under reduced pressure. Alternatively the peracid can be freed from m-chlorobenzoic acid by dissolving 50g/L of *benzene and washing with an aqueous solution buffered at pH 7.4 (NaH2PO4/NaOH) (5 x 100mL). The organic layer is dried over MgSO4 and carefully evaporated under vacuum. Necessary care should be taken in case of EXPLOSION. The solid is recrystallised twice from CH2Cl2/Et2O and stored at 0o in a plastic container as glass catalyses the decomposition of the peracid. The acid is assayed iodometrically. [Schwartz & Blumbrgs J Org Chem 29 1976 1964, Bortolini et al. J Org Chem 52 5093 1987, McDonald et al. Org Synth Coll Vol VI 276 1988, Beilstein 9 IV 972.]
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