2,4,6-Trichlorobenzoyl chloride

HCID 2733703CAS 4136-95-2

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Grundinformationen

Standard-SMILES: O=C(Cl)c1c(Cl)cc(Cl)cc1Cl
InChIKey: OZGSEIVTQLXWRO-UHFFFAOYSA-N
Summenformel: C7H2Cl4O
Durchschnittliche Molmasse: 243,9 g/mol
Monoisotopische Masse: 241,8859754

Namen und Bezeichner

Bevorzugter Name: 2,4,6-Trichlorobenzoyl chloride
IUPAC: 2,4,6-trichlorobenzoyl chloride
Englischer Name: 2,4,6-Trichlorobenzoyl chloride
Summenformel: C7H2Cl4O
Molmasse: 243.9

Namen und Synonyme

2,4,6-Trichlorobenzoyl chloride4136-95-2Benzoyl chloride, 2,4,6-trichloro-UNII-1083Y98L1D2,4,6-Trichlorobenzoyl chloride [MI]1083Y98L1DDTXSID80369980RefChem:82097DTXCID10321016609-916-02,4,6-TrichlorobenzoylchlorideMFCD00075323

Weitere Namen anzeigen

SKL1271TrichlorobenzoylchloridePhloroglucinol Impurity 842,4,6-TRICHLORBENZOYLCHLORID2,4,6-TrichlorobenzoyChloride2,4,6-Ttrichlorobenzoyl chlorideBenzoyl chloride,2,4,6-trichloro-2,4,6-trichlorobenzeneformylchloro

SCHEMBL3335702,4,6-trichloro benzoyl chloride2,4,6-Trichlorobenzoyl chloride, 97%AC-10123T1413EN300-316966Q27251129Trichlorobenzoyl Impurity 1

Datenbank-Bezeichner

CAS: 4136-95-2
PubChem CID: 2733703
DTXSID: DTXSID80369980
UNII: 1083Y98L1D
EC Number: 609-916-0
Nikkaji: J152.953F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 4,3
Polarare Oberfläche (TPSA): 17,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 1
Schwere Atome: 12
Formalladung: 0
Komplexität: 172

Physikochemische Eigenschaften

Schmelzpunkt: 165 · 165-166 °C
Siedepunkt: 107 · 107-108 °C/6 mmHg (lit.)
Dichte: 1.561 g/mL · 1.561 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.5754(lit.)
Flammpunkt: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Acetonitrile (Slightly), Chloroform (Sparingly), Ethyl Acetate (Slightly)
Aggregatzustand: Liquid
Wichte: 1.561 · 1.561
Farbe: Clear yellow
Wasserlöslichkeit: Reacts with water.
BRN: 2050280 · 2050280
InChI: 1S/C7H2Cl4O/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2H
InChIKey: OZGSEIVTQLXWRO-UHFFFAOYSA-N
SMILES: ClC(=O)c1c(Cl)cc(Cl)cc1Cl
CAS Datenbank: 4136 · 4136-95-2(CAS DataBase Reference)

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, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 50 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Corr. 1B (100%)

Sicherheitsdaten

wgk: 3
ridadr: UN 3265 8/PG 2
hs_code: 29163990
risk_code: 34
hazard_code: C
safety_code: 26-27-28-36/37/39-45-25
hazard_class: 8
packing_group: II
Speicherklasse: 8A - Combustible corrosive hazardous materials
Hazard Classifications: Eye Dam. 1Skin Corr. 1B

Chemie und Industrie

Anwendungen · 2 Einträge

Beschreibung2,4,6-Trichlorobenzoyl chloride is a chemical compound that forms during the synthesis of benzalkonium chloride. It can be used as an efficient method for the synthesis of fatty acids and cyclic peptides. The reaction products are chlorinated and have a hydroxyl group. It is used in the synthesis of fatty acids by reacting with acetic acid to produce a chlorinated fatty acid. Hydroxyl groups react with 2,4,6-trichlorobenzoyl chloride to form a chlorinated hydroxy fatty acid.

Verwenden2,4,6-Trichlorobenzoyl chloride may be used in the preparation of:γ-lactone and δ-lactonealiphatic aromatic anhydrides, required for the synthesis of amphiphilic hyaluronanmixed anhydride, required for the synthesis of angelate esterssynthesis of both spongistatin 1 and spongistatin 2large-ring lactones in high yields.