Crotonoylchlorid

trans-Crotonyl chloride

HCID 643131CAS 10487-71-5

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Grundinformationen

Standard-SMILES: C/C=C/C(=O)Cl
InChIKey: RJUIDDKTATZJFE-NSCUHMNNSA-N
Summenformel: C4H5ClO
Durchschnittliche Molmasse: 104,53 g/mol
Monoisotopische Masse: 104,0028925

Namen und Bezeichner

Bevorzugter Name: trans-Crotonyl chloride
IUPAC: (E)-but-2-enoyl chloride
Lokaler Name: Crotonoylchlorid
Englischer Name: (E)-2-Butenoyl chloride
Summenformel: C4H5ClO
Molmasse: 104.53

Namen und Synonyme

625-35-4trans-crotonyl chlorideDTXSID201314046RefChem:1100263DTXCID20211232Crotonoyl chlorideCrotonyl chloride(E)-2-Butenoyl chloride(E)-but-2-enoyl chloride(2E)-but-2-enoyl chlorideCrotonic acid chloride2-butenoyl chloride, (2E)-

Weitere Namen anzeigen

CrotonoyLEinecs 210-889-9(E)-CH3CH=CHCOClCROTONIC CHLORIDEE-CrotonoylchlorideE-CROTONYL CHLORIDE2-Crotonoyl chloride(E)-2-Butenoyl chlor

2-Butenoyl chloride, (E)-MFCD00000734(2E)-2-Butenoyl chloride #E-Crotonoyl chlorideCrotonoyl chloride (E)-rac-Crotonoyl Chloride(2E)-2-Butenoyl chloridebut-2-enoylchloride

Datenbank-Bezeichner

CAS: 10487-71-5、625-35-4
PubChem CID: 643131
DTXSID: DTXSID201314046
EC Number: 210-889-9
Nikkaji: J26.701E、J4.367B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,6
Polarare Oberfläche (TPSA): 17,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 1
Schwere Atome: 6
Formalladung: 0
Komplexität: 75

Experimentelle und physikochemische Eigenschaften

Physical DescriptionPale yellow liquid with an acrid odor; [Alfa Aesar MSDS]

Kovats Retention Index796

Physikochemische Eigenschaften

Schmelzpunkt: 72 · 72-74 °C
Siedepunkt: 120 · 120-123 °C(lit.)
Dichte: 1.091 g/mL · 1.091 g/mL at 25 °C(lit.)
Brechungsindex: 20 · n20/D 1.459(lit.)
Flammpunkt: 95 °F · 95 °F
storage temp.: 2 · 2-8°C
Aggregatzustand: Liquid
Farbe: Clear colorless to brown
Wasserlöslichkeit: Reacts with water.
BRN: 506118 · 506118
InChI: InChI=1S/C4H5ClO/c1-2-3-4(5)6/h2-3H,1H3/b3-2+
InChIKey: RJUIDDKTATZJFE-NSCUHMNNSA-N
SMILES: C(Cl)(=O)/C=C/C
CAS Datenbank: 625 · 625-35-4(CAS DataBase Reference)
NIST chemische Informationen: 2 · 2-Butenoyl chloride, (E)-(625-35-4)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]；H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H335 (87.2%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P210, P233, P240, P241, P242, P243, P260, P261, P264, P271, P280, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P319, P321, P363, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 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.

Gefahrenhinweise

Hazards SummaryReacts with water; Causes burns; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; [Alfa Aesar MSDS]

Hazard Classes and CategoriesFlam. Liq. 3 (100%)；Skin Corr. 1B (100%)；STOT SE 3 (87.2%)

Toxikologische Informationen

Adverse EffectsDermatotoxin - Skin burns.；Toxic Pneumonitis - Inflammation of the lungs induced by inhalation of metal fumes or toxic gases and vapors.

Sicherheitsdaten

F: 13-19-21
wgk: 3
tsca: Yes
ridadr: UN 2920 8/PG 2
hs_code: 29161900
risk_code: 10-34-36/37-37
hazard_code: C
safety_code: 16-26-27-36/37/39-45-28A-24/25
hazard_class: 8
packing_group: II
Speicherklasse: 3 - Flammable liquids
Hazard Classifications: Aquatic Chronic 3Eye Dam. 1Flam. Liq. 3Skin Corr. 1BSTOT SE 3

Chemie und Industrie

Anwendungen

VerwendenCrotonyl chloride is used in agrochemical, pharmaceutical and dyestuff field. Crotonoyl chloride was used in the synthesis of α,β-unsaturated ester.