1,1,3-Trichloraceton

1,1,3-Trichloroacetone

HCID 13530CAS 921-03-9

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Grundinformationen

Standard-SMILES: O=C(CCl)C(Cl)Cl
InChIKey: ZWILTCXCTVMANU-UHFFFAOYSA-N
Summenformel: C3H3Cl3O
Durchschnittliche Molmasse: 161,41 g/mol
Monoisotopische Masse: 159,92494776

Überblick

1,1,3-trichloroacetone has been reported in Asparagopsis armata with data available.

Namen und Bezeichner

Bevorzugter Name: 1,1,3-Trichloroacetone
IUPAC: 1,1,3-trichloropropan-2-one
Lokaler Name: 1,1,3-Trichloraceton
Englischer Name: 1,1,3-Trichloroacetone
Summenformel: C3H3Cl3O
Molmasse: 161.41

Namen und Synonyme

1,1,3-TRICHLOROACETONE921-03-91,1,3-trichloropropan-2-one1,1,3-Trichloro-2-propanone2-Propanone, 1,1,3-trichloro-alpha,alpha',alpha'-Trichloroacetone8N0B05BDRQRefChem:409645213-063-61,1,3-TrichloropropanoneMFCD00040500DTXSID4021680

Weitere Namen anzeigen

1,1,3-trichloro-2-propanon1,1,3-TCA1,1,3-TrichL1,1,3-Trichloroacetone, ≥ 80.0%1,1,3-TRICHLOROACETONE, WACKER QUALITYFluphenazine Dihydrochloride Impurity 8

.alpha.,.alpha.',.alpha.'-TrichloroacetoneCCRIS 7197EINECS 213-063-6UNII-8N0B05BDRQBRN 1746647EC 213-063-6SCHEMBL97101DTXCID701680

Datenbank-Bezeichner

CAS: 921-03-9
PubChem CID: 13530
DTXSID: DTXSID4021680
ChEMBL: CHEMBL3183118
UNII: 8N0B05BDRQ
EC Number: 213-063-6
Nikkaji: J69.886E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,9
Polarare Oberfläche (TPSA): 17,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 2
Schwere Atome: 7
Formalladung: 0
Komplexität: 70,6

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy

Physikochemische Eigenschaften

Schmelzpunkt: 9 · 9-11 °C(lit.)
Siedepunkt: 88 · 88-90 °C76 mm Hg(lit.)
Dichte: 1.512 g/mL · 1.512 g/mL at 20 °C(lit.)
Dampfdruck: 30 · 30-350Pa at 20-50℃
Brechungsindex: 20 · n20/D 1.491
Flammpunkt: 80 · 80
storage temp.: Refrigerator, under inert atmosphere
Löslichkeit: Chloroform, Methanol
Aggregatzustand: Oil
Farbe: Clear Colourless
BRN: 1746647 · 1746647
InChIKey: ZWILTCXCTVMANU-UHFFFAOYSA-N
LogP: 0.45 · 0.45
CAS Datenbank: 921 · 921-03-9(CAS DataBase Reference)
NIST chemische Informationen: 2 · 2-Propanone, 1,1,3-trichloro-(921-03-9)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301 (97.6%): Toxic if swallowed [Danger Acute toxicity, oral]

P260, P264, P270, P271, P273, P280, P284, P301+P316, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P320, P321, P330, P363, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 3 Einträge

Chemical: 2-Propanone, 1,1,3-trichloro-

Status: Active Update: 02-10-2014 https://echa.europa.eu/registration-dossier/-/registered-dossier/1601

1,1,3-Trichloroacetone: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 3 (97.6%)

Sicherheitsdaten

wgk: 3
ridadr: UN 3390 6.1/PG 1
hs_code: 29147000
RTECS-Nr.: UC3840000
risk_code: 25-26-34-50/53-68-21
Toxizität: mmo-sat 50 mL/plate ENMUDM 7,163,85
hazard_code: T+,N
safety_code: 26-36/37/39-45-60-61-28
hazard_class: 6.1(b)
packing_group: III

Chemie und Industrie

Anwendungen

Beschreibung1,1,3-Trichloroacetone is direct-acting mutagens in the Ames/Salmonella assay. It is precursor for the generation of 1,3-dihalo oxyallyl intermediates, which undergo [4 + 3] cycloadditions with a host of 1,3-diene systems.

Verwenden1,1,3-Trichloroacetone was used in base-induced solvolyses of [3.2.1]Bicyclic α,α′-dichloro ketones.