3',5'-Dichloro-2'-hydroxyacetophenone

HCID 520608

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Grundinformationen

CAS: 3321-92-4
Standard-SMILES: CC(=O)c1cc(Cl)cc(Cl)c1O
InChIKey: CJFYGRLJDKWMDI-UHFFFAOYSA-N
Summenformel: C8H6Cl2O2
Durchschnittliche Molmasse: 205,03 g/mol
Monoisotopische Masse: 203,9744848

Namen und Bezeichner

Bevorzugter Name: 3',5'-Dichloro-2'-hydroxyacetophenone
IUPAC: 1-(3,5-dichloro-2-hydroxyphenyl)ethanone
Englischer Name: 3',5'-Dichloro-2'-hydroxyacetophenone
Summenformel: C8H6Cl2O2
Molmasse: 205.04

Namen und Synonyme

3',5'-Dichloro-2'-hydroxyacetophenoneRefChem:484550628-184-33321-92-41-(3,5-dichloro-2-hydroxyphenyl)ethanone1-(3,5-dichloro-2-hydroxyphenyl)ethan-1-one3,5-Dichloro-2-hydroxyacetophenoneMFCD000164172-Acetyl-4,6-dichlorophenol3'5'-dichloro-2'-hydroxyacetophenoneEthanone, 1-(3,5-dichloro-2-hydroxyphenyl)-1-acetyl-3,5-dichloro-2-hydroxybenzene

Weitere Namen anzeigen

LABOTEST-BB LT004540781-(3,5-Dichloro-2-hydroxyphenyl)3',5'-Dichloro-2'-hyroxyacetophenone2'-Hydroxy-3',5'-dichloroacetophenoneAcetophenone, 3',5'-dichloro-2'-hydroxy-

4,6-Dichloro-2-acetylphenolSCHEMBL659333SCHEMBL6378496SCHEMBL29613154DTXSID30334406STR03381BBL027817SBB057875

Datenbank-Bezeichner

CAS: 3321-92-4
PubChem CID: 520608
DTXSID: DTXSID30334406
EC Number: 628-184-3
Nikkaji: J1.137.135C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,1
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 12
Formalladung: 0
Komplexität: 184

Physikochemische Eigenschaften

Schmelzpunkt: 94 · 94-97 °C(lit.)
Siedepunkt: 132 · 132-134 °C18 mm Hg(lit.)
Dichte: 1.3806 · 1.3806 (rough estimate)
Brechungsindex: 1.549 · 1.5490 (estimate)
Flammpunkt: 132 · 132-134°C/18mm
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: soluble in Acetone
Aggregatzustand: powder to crystal
pka: 8.26 · 8.26±0.23(Predicted)
Farbe: White to Orange to Green
BRN: 1638099 · 1638099
InChI: 1S/C8H6Cl2O2/c1-4(11)6-2-5(9)3-7(10)8(6)12/h2-3,12H,1H3
InChIKey: CJFYGRLJDKWMDI-UHFFFAOYSA-N
SMILES: CC(=O)c1cc(Cl)cc(Cl)c1O
CAS Datenbank: 3321 · 3321-92-4(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 5 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

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.8%)

Sicherheitsdaten

wgk: 3
hs_code: 29147000
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Darstellung

synthetischePreparation by Fries rearrangement of 2,4-dichlorophenyl acetate with aluminium chloride in tetrachloroethane at 150–160° and without solvent between 115° and 170° (43–75%).