Grundinformationen
- Standard-SMILES
O=C(OO)c1cccc(Cl)c1- InChIKey
NHQDETIJWKXCTC-UHFFFAOYSA-N- Summenformel
- C7H5ClO3
- Durchschnittliche Molmasse
- 172,56 g/mol
- Monoisotopische Masse
- 171,9927217
Überblick
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.
Namen und Bezeichner
- Bevorzugter Name
- m-Chloroperbenzoic acid
- IUPAC
- 3-chlorobenzenecarboperoxoic acid
- Lokaler Name
- 3-Chlorperbenzoesure
- Englischer Name
- 3-Chloroperoxybenzoic acid
- Summenformel
- C7H5ClO3
- Molmasse
- 172.57
Namen und Synonyme
Weitere Namen anzeigen
Datenbank-Bezeichner
- CAS
937-14-4- PubChem CID
- 70297
- DTXSID
DTXSID0061325- ChEMBL
CHEMBL458855- ChEBI
CHEBI:52091- UNII
- G203D4H1RB
- EC Number
- 213-322-3
- Nikkaji
- J27.520D
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,4
- Polarare Oberfläche (TPSA)
- 46,5 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 11
- Formalladung
- 0
- Komplexität
- 149
Experimentelle und physikochemische Eigenschaften
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]
Physikochemische Eigenschaften
- Schmelzpunkt
- 69 · 69-71 °C(lit.)
- Siedepunkt
- 244.67 °C · 244.67°C (rough estimate)
- Dichte
- 0.56 · 0.56
- Dampfdruck
- 0.373 Pa · 0.373Pa at 25℃
- Brechungsindex
- 1.458 · 1.4580 (estimate)
- storage temp.
- 2 · 2-8°C
- Löslichkeit
- Chloroform (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)
- pka
- 7.57 · 7.57 (in water @ 25 °C)
- Aggregatzustand
- Moist Powder
- Farbe
- White
- PH
- 4.5 · 4.5@25 °C (saturated aq. sol)
- Geruch (Odor)
- slight pungent odor
- Wasserlöslichkeit
- insoluble
- Decomposition
- 88 °C · >88 °C
- BRN
- 608317 · 608317
- Stabilität
- Strong oxidizing agent - contact with combustible material may cause fire. May be shock or heat sensitive. Incompatible with organic materials, strong reducing agents.
- 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 Datenbank
- 937 · 937-14-4(CAS DataBase Reference)
- NIST chemische Informationen
- 3 · 3-Chloroperbenzoic acid(937-14-4)
- EPA chemische Informationen
- 3 · Benzenecarboperoxoic acid, 3-chloro- (937-14-4)
Sicherheit und Regulatorisches
GHS-Klassifizierung
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.
Gefahrenhinweise
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
Sicherheit und Schutzausrüstung
Protective Action Criteria (PAC)
5.4 [mg/m3]
60 [mg/m3]
360 [mg/m3]
Toxikologische Informationen
Sicherheitsdaten
- F
- 4.4
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 3106 5.2
- hs_code
- 29163990
- RTECS-Nr.
- SD9470000
- 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
- hazard_class
- 5.2
- packing_group
- II
- Speicherklasse
- 5.2 - Organic peroxides and self-reacting hazardous materials
- Hazard Classifications
- Aquatic Acute 1Aquatic Chronic 1Eye Dam. 1Org. Perox. DSkin Corr. 1CSkin Sens. 1
Chemie und Industrie
Pharmakologische Informationen
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).
Verwendung und Herstellung
Anwendungen
Verwenden3-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.
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