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4-Chlorbutyrylchlorid
4-CBC · MONA-002 · orobutyryL · 4-Chlorobutyryl · 4-Chlorobutyryl chlo · 4-Chlorbutyrylchlorid · 4-Chlorobutyl chloride · -Chlorobutyrylchloride
Identifikatoren & physikalische Daten
| CAS No. | 4635-59-0 |
|---|---|
| Summenformel | C4H6Cl2O |
| Durchschnittliche Molmasse | 140,99 g/mol |
| Monoisotopische Masse | 139,97957017 g/mol |
| SMILES | O=C(Cl)CCCCl |
| InChIKey | CDIIZULDSLKBKV-UHFFFAOYSA-N |
| PubChem CID | 78370 |
| EC No. | 225-059-1 |
| DTXSID | DTXSID6052114 |
| Lokaler Name | 4-Chlorbutyrylchlorid |
Chemische & physikalische Eigenschaften
| XLogP | 1,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 17,1 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 7 |
| Formalladung | 0 |
| Komplexität | 62,7 |
| Stoffklassen | Toxic Gases & Vapors -> Acid Halides |
| SpringerMaterials Properties | Nuclear quadrupole resonance spectroscopy |
| Dichte | 1.2581.258 @25 °C1.26 g/mL at 25 °C(lit.) |
| Löslichkeit | Soluble in ethanolChloroform, DMSO (Sparingly), Ethyl Acetate (Slightly)soluble in diethyl ether, ethanol, slightly soluble in water. |
| Siedepunkt | 173.5 °C173.5 °C @760 [mm Hg]173-174 °C(lit.) |
| Dampfdruck | 1.32 [mmHg]1.32 mm Hg at 25 °C at 25 °C /Estimated/1.32 [mm Hg] @25 °C3 mm Hg ( 20 °C) |
| Brechungsindex | Index of refraction = 1.462n20/D 1.461(lit.) |
| Physical Description | Light gold liquid[MSDSonline] |
| Other Experimental Properties | Hydroxyl radical reaction rate constant = 1.8X10-12 cu cm/molec-sec at 25 °C /Estimated/ |
| Schmelzpunkt | -47 °C |
| Flammpunkt | 163 °F |
| Lagerbedingungen | Store below +30°C. |
| Aggregatzustand | Liquid |
| Farbe | Clear colorless to yellow |
| Explosionsgrenze | 5.5-11.7%(V) |
| BRN | 773860 |
| Stabilität | Hygroscopic, Moisture Sensitive |
| InChI | 1S/C4H6Cl2O/c5-3-1-2-4(6)7/h1-3H2 |
| InChIKey | CDIIZULDSLKBKV-UHFFFAOYSA-N |
| SMILES | ClCCCC(Cl)=O |
| CAS Datenbank | 4635-59-0(CAS DataBase Reference) |
| NIST chemische Informationen | Butanoyl chloride, 4-chloro-(4635-59-0) |
| EPA chemische Informationen | Butanoyl chloride, 4-chloro- (4635-59-0) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH290 (67.1%): May be corrosive to metals [Warning Corrosive to Metals]P234, P260, P264, P270, P271, P280, P284, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P320, P321, P330, P363, P390, P403+P233, P405, P406, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 161 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: Butanoyl chloride, 4-chloro-Status: Active Update: 27-06-2012 https://echa.europa.eu/registration-dossier/-/registered-dossier/57894-Chlorobutyryl chloride: Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | Reacts violently with waterA corrosive substance that can cause injury to the skin, eyes, and respiratory tractInhalation may cause edema and chemical pneumonitis[MSDSonline] |
| Hazard Classes and Categories | Met. Corr. 1 (67.1%) |
| Entsorgungsverfahren | 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. |
| Protective Action Criteria (PAC) | 0.43 [mg/m3]4.8 [mg/m3]29 [mg/m3] |
| Umweltverhalten | AQUATIC FATE: 4-Chlorobutyryl chloride 2,4 is expected to hydrolyze rapidly in water to form 4-chlorobutyric acid(1). |
| Unerwünschte Wirkungen | Dermatotoxin - Skin burns. |
| Non-Human Toxicity Excerpts | /LABORATORY ANIMALS: Acute Exposure/ In a further acute toxicity study in rats, the LD50 was determined as 1350 mg/kg body weight following oral administration of a 4.3- to 92.8 percent solution of the substances in olive oil and a 14 day observation period (male rats approximately 1500 mg/kg body weight, female rats 1210 mg/kg body weight5 male and 5 female rats). The LD100 was 2150 mg/kg body weight (death occurring within 1 hour), while the LD0 was 215 mg/kg body weight. The clinical signs of toxicity observed included staggering, tremors, apathy, dyspnoea, atonia, exsiccosis and paresis. Autopsy revealed atrial dilatation of the heart and congestive hyperemia, acinar pattern of the liver as well as several instances of hemorrhagic eschar formatio on the gastric mucosa and pronounced reddening of the intestinal mucosa. All animals sacrificed at the end of the test were found to have adhesions between the forestomach and the spleen, the liver and the peritoneum./LABORATORY ANIMALS: Acute Exposure/ In mice, exposure to 4-chlorobutanoic acid chloride vapors causes sensory irritation of the upper respiratory tract with biphasic impairment of respiratory rate./LABORATORY ANIMALS: Acute Exposure/ The application of the neat substance to the skin and eyes of rabbits produces a very severe corrosive effect./LABORATORY ANIMALS: Acute Exposure/ Groups of 5 male and 5 female Wistar rats each (average initial weights 317 g and 197 g, respectively) inhaled 4-chlorobutanoic acid chloride (purity of test substance 99.5%) at concentrations of 510, 650 and 870 mg/cu m in a single exposure lasting 4 hours. The observation period was 14 days. The signs of toxicity included labored breathing, closed eyes, piloerection, hunched posture and during the observation period a deteriorated general condition, irregular breathing, encrustations around the nares, including wounded noses, and encrustations around the eyes. Of all 10 rats exposed to the highest concentration (870 mg/cu m), 8 died or had to be killed in extremis in the course of the observation period. No deaths occurred in the other two concentration groups (650 and 510 mg/cu m). Body weight was extremely low in most of the animals which died and was also markedly decreased in the surviving animals up to day 7 of observation, though normal weight was regained by day 14 of the observation period. Post-mortems on the deceased rats revealed considerable abnormalities of the lungs (swellings, atelectasis, irregular surface markings, spongy appearance), and some of the rats which were sacrificed at the end of the observation period were found to have greyish, pale or spotted lungs. In addition, the gastrointestinal tracts of several of the deceased rats were filled with air. ...For more Non-Human Toxicity Excerpts (Complete) data for 4-CHLOROBUTYRYL CHLORIDE (7 total), please visit the HSDB record page. |
| Environmental Abiotic Degradation | 4-Chlorobutyryl chloride 2,4 is expected to hydrolyze rapidly in water to form 4-chlorobutyric acid(1). |
| Antidote and Emergency Treatment | Basic treatment: Establish a patent airway. Suction if necessary. Watch for signs of respiratory insufficiency and assist respirations if necessary. Administer oxygen by nonrebreather mask at 10 to 15 L/min. Monitor for pulmonary edema and treat if necessary ... . Monitor for shock and treat if necessary ... . For eye contamination, flush eyes immediately with water. Irrigate each eye continuously with normal saline during transport ... . Do not use emetics. For ingestion, rinse mouth and administer 5 ml/kg up to 200 ml of water for dilution if the patient can swallow, has a strong gag reflex, and does not drool. Activated charcoal is not effective ... . Do not attempt to neutralize because of exothermic reaction. Cover skin burns with dry, sterile dressings after decontamination ... . /Organic acids and related compounds/Advanced treatment: Consider orotracheal or nasotracheal intubation for airway control in the patient who is unconscious, has severe pulmonary edema, or is in respiratory arrest. Early intubation, at the first sign of upper airway obstruction, may be necessary. Positive pressure ventilation techniques with a bag valve mask device may be beneficial. Monitor cardiac rhythm and treat arrhythmias as necessary ... . Start an IV with D5W /SRP: "To keep open", minimal flow rate/. Use lactated Ringer's if signs of hypovolemia are present. Watch for signs of fluid overload. Consider drug therapy for pulmonary edema ... . For hypotension with signs of hypovolemia, administer fluid cautiously. Consider vasopressors if patient is hypotensive with a normal fluid volume. Watch for signs of fluid overload ... . Use proparacaine hydrochloride to assist eye irrigation ... . /Organic acids and related compounds/ |
| Toxicity Data | LC50 (rat) = 650 mg/m3/4h |
| Non-Human Toxicity Values | LC50 Rat inhalation 650 to 870 mg/cu m/4hrLD50 Rat oral 1350 mg/kg bwLD50 Rat oral 1510 mg/kg bw |
| Wassergefährdungsklasse (WGK) | 1 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 3390 6.1/PG 1 |
| Zollcode | 29159080 |
| RTECS-Nr. | EM1406000 |
| R-Sätze (R) | 22-23-35 |
| Gefahrensymbole | T,C |
| hazard_note | Toxic/Corrosive/Moisture Sensitive |
| Sicherheitshinweise (S) | 26-28-36/37/39-45-28A |
| Gefahrenklasse | 6.1Acute Tox. 2 InhalationAcute Tox. 4 OralAquatic Acute 1Eye Dam. 1Met. Corr. 1Skin Corr. 1A |
| Verpackungsgruppe | II |
| Lagerklasse | 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials |
| Gefahrstoffdaten | 4635-59-0(Hazardous Substances Data) |
| Selbstentzündungstemperatur | 824 °F |
Anwendungen & Verwendung
Verwenden
4-Chlorobutyryl chloride (4-CBCl) is mainly used in the production of pharmaceuticals and agrochemicals. It is used as pyrazinamide intermediate.