HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
3-Chlorpropionsure
3-CHLOROPROPANOIC ACID · 3-chloropropionic · β-Chloropropioni cacid · b-Chloropropionic acid · 3-Chloropropionic acid,98% · AKOS BBS-00003850 · oropropionic acid · 3-Chlorpropionsure
Identifikatoren & physikalische Daten
| CAS No. | 107-94-8 |
|---|---|
| Summenformel | C3H5ClO2 |
| Durchschnittliche Molmasse | 108,52 g/mol |
| Monoisotopische Masse | 107,9978071 g/mol |
| SMILES | O=C(O)CCCl |
| InChIKey | QEYMMOKECZBKAC-UHFFFAOYSA-N |
| PubChem CID | 7899 |
| ChEMBL | CHEMBL1990700 |
| EC No. | 203-534-4 |
| DTXSID | DTXSID5021546 |
| Lokaler Name | 3-Chlorpropionsure |
Chemische & physikalische Eigenschaften
| XLogP | 0,4 |
|---|---|
| Polarare Oberfläche (TPSA) | 37,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 6 |
| Formalladung | 0 |
| Komplexität | 52 |
| Dichte | 1.26 (USCG, 1999) - Denser than waterwill sinkDENSITY= 1.198 @ 0 °C/4 °CBP= 155-157 °C /METHYL ESTER/1,27 g/cm3 |
| Color/Form | LEAFLETS FROM PETROLEUM ETHERCRYSTALS |
| Löslichkeit | FREELY SOL IN WATER, ALC, CHLOROFORMMISCIBLE WITH ETHERH2O: soluble50mg/mL, clear, colorlessfreely soluble |
| Flammpunkt | greater than 230 °F (USCG, 1999)Flash point > 110 °C>230 °F |
| Siedepunkt | 392 °F at 760 mmHg (USCG, 1999)200 °C203-205 °C(lit.) |
| Schmelzpunkt | 106 °F (USCG, 1999)41 °C37 °C |
| Dampfdruck | 0.33 [mmHg] |
| Physical Description | 3-chloropropionic acid appears as a white crystalline solid with a sharp odor. Denser than water. (USCG, 1999)Somewhat hygroscopic[Merck Index] White solid[CAMEO] |
| Dissociation Constants | K: @ 25 °C= 1.01X10-4 |
| Kovats Retention Index | 970960.4 |
| Other Experimental Properties | SOMEWHAT HYGROSCOPIC |
| Brechungsindex | 1.4380 (estimate) |
| Lagerbedingungen | Store below +30°C. |
| pKa (Säurekonstante) | 3.98(at 25℃) |
| Aggregatzustand | Crystalline Low Melting Mass |
| Farbe | White to beige |
| pH | <1 (200g/l, H2O, 20℃) |
| Merck | 14,2159 |
| BRN | 1098495 |
| InChIKey | QEYMMOKECZBKAC-UHFFFAOYSA-N |
| LogP (Verteilungskoeffizient) | 0.41 |
| CAS Datenbank | 107-94-8(CAS DataBase Reference) |
| NIST chemische Informationen | Propanoic acid, 3-chloro-(107-94-8) |
| EPA chemische Informationen | 3-Chloropropionic acid (107-94-8) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH302 (24.1%): Harmful if swallowed [Warning Acute toxicity, oral]H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]H341 (12.1%): Suspected of causing genetic defects [Warning Germ cell mutagenicity]P203, P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P318, P321, P330, P363, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 58 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Regulatorische Informationen | Chemical: Propanoic acid, 3-chloro-Status: Active Update: 04-01-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/122623-Chloropropionic acid: Does not have an individual approval but may be used under an appropriate group standard |
| DOT-Kennzeichnung | Corrosive |
| Brandgefahren | Special Hazards of Combustion Products: Contain toxic chloride fumes.Behavior in Fire: May produce toxic and irritating fumes. (USCG, 1999) |
| Gesundheitsgefahren | Contact may cause skin and eye burns. Harmful if swallowed. (USCG, 1999) |
| Gefahrenübersicht | Emergency treatment: irritants[HSDB] May cause burns to skin and eyes[CAMEO] A corrosive substance that can cause injury to the skin, eyes, and respiratory tractInhalation may cause chemical pneumonitis[MSDSonline] |
| Reaktive Gruppe | Acids, CarboxylicHalogenated Organic Compounds |
| Reactivity Profile | 3-CHLOROPROPIONIC ACID reacts exothermically with bases. Reacts with aqueous solutions containing a base and dissolves if neutralization generates a soluble salt. May react with active metals to form gaseous hydrogen and a metal salt. May corrode or dissolve iron, steel, and aluminum parts and containers. Reacts with cyanide salts to generate gaseous hydrogen cyanide. Reacts with diazo compounds, dithiocarbamates, isocyanates, mercaptans, nitrides, and sulfides to generate flammable and/or toxic gases and heat. Reacts with sulfites, nitrites, thiosulfates (to give H2S and SO3), dithionites (SO2), to generate flammable and/or toxic gases and heat. Reacts with carbonates and bicarbonates to generate a harmless gas (carbon dioxide) but some heat. Can be oxidized by strong oxidizing agents and reduced by strong reducing agents. These reactions generate heat. A wide variety of products is possible. May initiate polymerization reactions or catalyze other chemical reactions. Fires produces highly toxic chloride fumes (USCG, 1999). |
| Air and Water Reactions | Water soluble. |
| Hazard Classes and Categories | Acute Tox. 4 (24.1%)Skin Corr. 1B (100%)Muta. 2 (12.1%)Skin corrosion/irritation - Category 1Serious eye damage/eye irritation - Category 1Carcinogenicity - Category 2Specific target organ toxicity - Single exposure - Category 1 (respiratory organs)Hazardous to the aquatic environment (Acute) - Category 3Hazardous to the aquatic environment (Long-term) - Category 3 |
| Shipment Methods and Regulations | No person may /transport,/ offer or accept a hazardous material for transportation in commerce unless that person is registered in conformance ... and the hazardous material is properly classed, described, packaged, marked, labeled, and in condition for shipment as required or authorized by ... /the hazardous materials regulations (49 CFR 171-177)./The International Maritime Dangerous Goods Code lays down basic principles for transporting hazardous chemicals. Detailed recommendations for individual substances and a number of recommendations for good practice are included in the classes dealing with such substances. A general index of technical names has also been compiled. This index should always be consulted when attempting to locate the appropriate procedures to be used when shipping any substance or article. |
| Brandbekämpfung | Fire Extinguishing Agents: Small fires: dry chemical, CO2, water spray or foamlarge fires: water spray, fog or foam. (USCG, 1999) |
| Erste Hilfe | EYES OR SKIN: Immediately flush with running water for at least 15 min.hold eyelids open if necessary. Remove and isolate contaminated clothing and shoes at the site.INGESTION: If victim is unconscious or having convulsions, do nothing except keep victim warm. (USCG, 1999) |
| Freisetung ohne Brand | Excerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:ELIMINATE all ignition sources (no smoking, flares, sparks or flames) from immediate area. Do not touch damaged containers or spilled material unless wearing appropriate protective clothing. Stop leak if you can do it without risk. Prevent entry into waterways, sewers, basements or confined areas. Absorb or cover with dry earth, sand or other non-combustible material and transfer to containers. DO NOT GET WATER INSIDE CONTAINERS. (ERG, 2024) |
| Isolation and Evacuation | Excerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:IMMEDIATE PRECAUTIONARY MEASURE: Isolate spill or leak area in all directions for at least 50 meters (150 feet) for liquids and at least 25 meters (75 feet) for solids.SPILL: Increase the immediate precautionary measure distance, in the downwind direction, as necessary.FIRE: If tank, rail tank car or highway tank is involved in a fire, ISOLATE for 800 meters (1/2 mile) in all directionsalso, consider initial evacuation for 800 meters (1/2 mile) in all directions. (ERG, 2024) |
| Personal Protective Equipment (PPE) | Wear self-contained positive pressure breathing apparatus and full protective clothing. (USCG, 1999) |
| Unerwünschte Wirkungen | Dermatotoxin - Skin burns.Toxic Pneumonitis - Inflammation of the lungs induced by inhalation of metal fumes or toxic gases and vapors. |
| Human Toxicity Excerpts | THE ALPHA-POSITION /OF THE HALOGEN RELATIVE TO BETA-POSITION/ IS ASSOC WITH A MUCH GREATER TOXICITY. |
| Non-Human Toxicity Excerpts | FOUR ORGANOHALIDES (INCLUDING 3-CHLOROPROPIONIC ACID) PRODUCED ELEVATED LUNG TUMOR RESPONSE WHICH WAS SIGNIFICANT BY STUDENT'S T TEST & THE CHI-2 TEST. |
| F | 3-10 |
| Wassergefährdungsklasse (WGK) | 1 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 3261 8/PG 2 |
| Zollcode | 29159080 |
| RTECS-Nr. | UE8750000 |
| R-Sätze (R) | 35-34-21/22 |
| Gefahrensymbole | C |
| Sicherheitshinweise (S) | 26-36/37/39-45 |
| Gefahrenklasse | 8 |
| Verpackungsgruppe | III |
| Gefahrstoffdaten | 107-94-8(Hazardous Substances Data) |
Anwendungen & Verwendung
Verwenden
3-Chloropropionic acid was used to study the degradation of 3-chloropropionic acid by Pseudomonas sp. strain isolated from rice paddy fields. It was also used in determination of 3-bromopropionic acid, biomarker for the exposure to 1-bromopropane in human urine by gas chromatography