Grundinformationen
- Standard-SMILES
O=C(Cl)CCCl- InChIKey
INUNLMUAPJVRME-UHFFFAOYSA-N- Summenformel
- C3H4Cl2O
- Durchschnittliche Molmasse
- 126,97 g/mol
- Monoisotopische Masse
- 125,96392011
Namen und Bezeichner
- Bevorzugter Name
- 3-Chloropropionyl chloride
- IUPAC
- 3-chloropropanoyl chloride
- Lokaler Name
- 3-Chlorpropionylchlorid
- Englischer Name
- 3-Chloropropionyl chloride
- Summenformel
- C3H4Cl2O
- Molmasse
- 126.97
Namen und Synonyme
3-Chloropropionyl chloride3-Chloropropanoyl chloridePropanoyl chloride, 3-chloro-3-Chloropropionic acid chlorideUNII-24PO18998IEINECS 210-890-4NSC-84180betachloropropionyl chloride24PO18998IDTXSID5060801beta-Chloropropionic acid chlorideEC 210-890-4
Weitere Namen anzeigen
Chloropropionyl chlorideoropropionyL3-Chloropropionyl ch3-Chlorpropionylchlorid-Chloropropanoylchloride3-Chloropropinyl chloride3-chloro-propanoylchlorid3'ChloropropionylChloride
(CHLOROMETHYL)ACETYL CHLORIDE.beta.-Chloropropionic acid chloride.OMEGA.-CHLOROPROPANOYL CHLORIDE.OMEGA.-CHLOROPROPIONYL CHLORIDEPROPANOIC ACID,3-CHLORO,CHLORIDEBETA.-CHLOROPROPIONIC ACID CHLORIDERefChem:935343Chloropropanoyl chloride
Datenbank-Bezeichner
- CAS
625-36-5- PubChem CID
- 69364
- DTXSID
DTXSID5060801- UNII
- 24PO18998I
- EC Number
- 210-890-4
- Nikkaji
- J501K
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,3
- Polarare Oberfläche (TPSA)
- 17,1 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 1
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 6
- Formalladung
- 0
- Komplexität
- 52,8
Experimentelle und physikochemische Eigenschaften
Chemical ClassesToxic Gases & Vapors -> Acid Halides
SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy
Physical DescriptionClear light yellow liquid; [Sigma-Aldrich MSDS]
Physikochemische Eigenschaften
- Schmelzpunkt
- -32 °C · -32 °C
- Siedepunkt
- 143 · 143-145 °C(lit.)
- Dichte
- 1.33 g/mL · 1.33 g/mL at 25 °C(lit.)
- Dampfdruck
- 10 hPa · 10.0 hPa
- Brechungsindex
- 20 · n20/D 1.457(lit.)
- Flammpunkt
- 146 °F · 146 °F
- storage temp.
- Flammables area
- Löslichkeit
- Chloroform, Ethyl Acetate
- Aggregatzustand
- liquid
- Farbe
- red-brown
- PH
- 7 · <7 (H2O)
- Explosionsgrenze
- 8.8 · 8.8-20.2%(V)
- Wasserlöslichkeit
- reacts
- BRN
- 635814 · 635814
- Stabilität
- Moisture Sensitive
- InChI
- 1S/C3H4Cl2O/c4-2-1-3(5)6/h1-2H2
- InChIKey
- INUNLMUAPJVRME-UHFFFAOYSA-N
- CAS Datenbank
- 625 · 625-36-5(CAS DataBase Reference)
- NIST chemische Informationen
- 3 · Propanoyl chloride, 3-chloro-(625-36-5)
- EPA chemische Informationen
- 3 · Propanoyl chloride, 3-chloro- (625-36-5)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Danger
H290 (68.9%): May be corrosive to metals [Warning Corrosive to Metals]
P234, P260, P264, P264+P265, P270, P271, P280, P284, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P320, P321, P330, P363, P390, P403+P233, P405, P406, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 180 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory Information
Chemical: Propanoyl chloride, 3-chloro-
Status: Active Update: 06-07-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/16338
3-Chloropropionyl chloride: HSNO Approval: HSR004261 Approved with controls
Hazards Summary
Reacts violently with water; Causes burns and lachrymation; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; Highly toxic by inhalation; Harmful by ingestion; [Sigma-Aldrich MSDS] See Chloropivaloyl chloride and Trimethylacetyl chloride.
Hazard Classes and CategoriesMet. Corr. 1 (68.9%)
Toxikologische Informationen
Adverse EffectsDermatotoxin - Skin burns.
Toxicity DataLC50 (rat) = 1,000 mg/m3/1hr
Sicherheitsdaten
- F
- 21
- wgk
- 1
- tsca
- TSCA listed
- ridadr
- UN 3390 6.1/PG 1
- hs_code
- 29159080
- risk_code
- 14-22-26-34-35-10
- hazard_code
- T+
- safety_code
- 23-26-36/37/39-45-38-16-8
- hazard_class
- 6.1
- packing_group
- I
- Speicherklasse
- 6.1A - Combustible, acute toxic Cat. 1 and 2very toxic hazardous materials
- Hazard Classifications
- Acute Tox. 2 InhalationAcute Tox. 4 OralSkin Corr. 1B
- Selbstentzündungstemperatur
- 460°C
Chemie und Industrie
Verwendung und Herstellung
General Manufacturing InformationPropanoyl chloride, 3-chloro-: ACTIVE
Anwendungen
Beschreibung3-Chloropropionyl chloride is an important bifunctional reagent. It is capable of acylation and possesses a 2-chloro-ethyl fragment (CH2CH2Cl), which can be subjected to nucleophilic substitution and serves as a masked vinyl group. It can be used as a starting material in many reactions to construct a variety of (hetero)cyclic compounds.
Verwenden3-Chloropropionyl chloride is a reagent used in the synthesis of Beclamide (B119400), which is a chlorinated benzylpropanamide used as an anticonvulsant drug. It is used in the treatment of tonic-clonic seizyres and has sedative properties.
Darstellung
synthetische3-Chloropropionyl chloride (1) is commercially available and can be prepared from β-propiolactone (2) and thionyl chloride.1 Other standard methods available for the preparation of acyl chlorides can also be applied: the reaction of acrylic acid (3) or 3-chloropropionic acid (4) with thionyl chloride, phosphoryl chloride, phosgene, or phosphorus trichloride.
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