2,6-Dichlorbenzoylchlorid

2,6-Dichlorobenzoyl chloride

HCID 78392CAS 4659-45-4

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Grundinformationen

Standard-SMILES: O=C(Cl)c1c(Cl)cccc1Cl
InChIKey: JBLIDPPHFGWTKU-UHFFFAOYSA-N
Summenformel: C7H3Cl3O
Durchschnittliche Molmasse: 209,5 g/mol
Monoisotopische Masse: 207,92494776

Namen und Bezeichner

Bevorzugter Name: 2,6-Dichlorobenzoyl chloride
IUPAC: 2,6-dichlorobenzoyl chloride
Lokaler Name: 2,6-Dichlorbenzoylchlorid
Englischer Name: 2,6-Dichlorobenzoyl chloride
Summenformel: C7H3Cl3O
Molmasse: 209.46

Namen und Synonyme

2,6-Dichlorobenzoyl chloride4659-45-4Benzoyl chloride, 2,6-dichloro-DTXSID2032891394F6S81WYDTXCID0012891RefChem:83185225-102-42,6-dichlorobenzoylchlorideMFCD00000662EINECS 225-102-42,6-dichloro-benzoyl chloride

Weitere Namen anzeigen

SKL13102,6-Dichlorobenzoyl2,6-Dichlorbenzoylchlorid2,6-DICHLORBENZOYL CHLORIDEDICHLOROBENZOYLCHLORIDE(2,6-)2,6- twochloro benzoyl chloride2,6-dichlorobenzeneformylchloro

CCRIS 8617EC 225-102-42.6-dichlorobenzoylchloride2,6 dichlorobenzoyl chloride2,6-dichlorobenzoic chlorideSCHEMBL1035862, 6-dichlorobenzoyl chloride2,6-di-chlorobenzoyl chloride

Datenbank-Bezeichner

CAS: 4659-45-4
PubChem CID: 78392
DTXSID: DTXSID2032891
ChEMBL: CHEMBL1524654
UNII: 394F6S81WY
EC Number: 225-102-4
Nikkaji: J152.930G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,2
Polarare Oberfläche (TPSA): 17,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 1
Schwere Atome: 11
Formalladung: 0
Komplexität: 150

Physikochemische Eigenschaften

Schmelzpunkt: 15 · 15-17 °C
Siedepunkt: 142 · 142-143 °C/21 mmHg (lit.)
Dichte: 1.462 g/mL · 1.462 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.560(lit.)
Flammpunkt: 230 °F · >230 °F
storage temp.: 2 · Inert atmosphere,2-8°C
Aggregatzustand: Liquid
Farbe: Clear colorless to light yellow or light pink
Wasserlöslichkeit: Miscible with alcohol, ether and acetone. Slightly miscible with heptane. Immiscible with water.
BRN: 639531 · 639531
InChI: InChI=1S/C7H3Cl3O/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H
InChIKey: JBLIDPPHFGWTKU-UHFFFAOYSA-N
SMILES: C(Cl)(=O)C1=C(Cl)C=CC=C1Cl
CAS Datenbank: 4659 · 4659-45-4(CAS DataBase Reference)
NIST chemische Informationen: 2 · 2,6-Dichlorobenzoyl chloride(4659-45-4)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 1.1% (1 of 87) of reports.

Danger

H314 (98.9%): 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 87 reports by companies from 5 notifications to the ECHA C&L Inventory.

Gefahrenhinweise

Regulatory Information · 3 Einträge

Chemical: Benzoyl chloride, 2,6-dichloro-

Status: Active Update: 28-01-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/12172

2,6-Dichlorobenzoyl chloride: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Corr. 1B (98.9%)

Sicherheitsdaten

F: 10-19-21
wgk: 1
ridadr: UN 3265 8/PG 2
hs_code: 29163900
risk_code: 34
hazard_code: C
safety_code: 26-27-36/37/39-45
hazard_class: 8
packing_group: II
Speicherklasse: 8A - Combustible corrosive hazardous materials
Hazard Classifications: Skin Corr. 1B

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden2,6-Dichlorobenzoyl chloride acts as an important intermediate in organic synthesis, pharmaceuticals, agrochemicals and dyestuffs. It is employed in the substrate activity screening method for the rapid development of novel substrates and their conversion into non-peptidic inhibitors of Cys and Ser proteases. It is also used in the preparation of 1-acyliridoles and (-)-aspicilin. In addition to this, it undergoes esterification of (fluoren-9-ylmethoxy)carbonyl (Fmoc)-amino acids to 4-alkoxybenzyl alcohol polystyrene.