3,4,5-Trichlorothiophene-2-carbonyl chloride

HCID 7010308CAS 24422-15-9

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Grundinformationen

Standard-SMILES: O=C(Cl)c1sc(Cl)c(Cl)c1Cl
InChIKey: ASESVIHJSOBINF-UHFFFAOYSA-N
Summenformel: C5Cl4OS
Durchschnittliche Molmasse: 249,9 g/mol
Monoisotopische Masse: 247,84239634

Namen und Bezeichner

Bevorzugter Name: 3,4,5-Trichlorothiophene-2-carbonyl chloride
IUPAC: 3,4,5-trichlorothiophene-2-carbonyl chloride
Englischer Name: 3,4,5-Trichlorothiophene-2-carbonyl chloride
Summenformel: C5Cl4OS
Molmasse: 249.93

Namen und Synonyme

24422-15-93,4,5-TRICHLOROTHIOPHENE-2-CARBONYL CHLORIDEDTXSID00426620RefChem:270576DTXCID303774543,4,5-Trichlorothiophene-2-carbonylchloride3,4,5-trichloro-2-thiophenecarbonyl chlorideMFCD02093952C5Cl4OSSCHEMBL4946672ASESVIHJSOBINF-UHFFFAOYSA-NBS-23011

Weitere Namen anzeigen

Rivaroxaban Impurity 166trichlorothiophene-2-carbonyl chloride2-Thiophenecarbonyl chloride, 3,4,5-trichloro-3,4,5-Trichlorothien-2-carboxylic acid chloride

DB-046445

Datenbank-Bezeichner

CAS: 24422-15-9
PubChem CID: 7010308
DTXSID: DTXSID00426620
EC Number: 679-140-5

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 4,7
Polarare Oberfläche (TPSA): 45,3 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 11
Formalladung: 0
Komplexität: 176

Physikochemische Eigenschaften

Schmelzpunkt: 38 · 38-40°C
Siedepunkt: 124 · 124-125°C 10mm
Flammpunkt: 124 · 124-125°C/10mm
BRN: 1427060 · 1427060

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 1 notifications to the ECHA C&L Inventory.

Sicherheitsdaten

ridadr: 3261
risk_code: 34
safety_code: 26-36/37/39-45
hazard_class: 8
packing_group: II

Chemie und Industrie

Darstellung · 1 Eintrag

synthetische3,4,5-Trichlorothiophene-2-carbonyl chloride synthesis: A mixture of 3,4,5-trichloro-2-thiophenecarboxylic acid (20.4 g, 0.088 mol), SOCl2 (7.3 mL, 0.1 mol), and DMF (0.2 mL) in 80 mL of 1,2-dichloroethane was heated at reflux temperature for 3 h. The reaction mixture became homogeneous after 1 h of heating. The solution was cooled to 25℃, concentrated and placed under high vacuum to remove residual solvent, giving 22.0 g (98% wt.) of 3,4,5-trichloro-2-thiophenecarbonyl chloride as an oil which solidified on standing to an off-white powder; m.p. 37-41℃, having a GC area % purity > 99%.