1-(3,5-Difluoro-2-hydroxyphenyl)ethan-1-one

HCID 2736976CAS 140675-42-9

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Grundinformationen

Standard-SMILES: CC(=O)c1cc(F)cc(F)c1O
InChIKey: MCDJUVXLLXTCFP-UHFFFAOYSA-N
Summenformel: C8H6F2O2
Durchschnittliche Molmasse: 172,13 g/mol
Monoisotopische Masse: 172,03358587

Namen und Bezeichner

Bevorzugter Name: 1-(3,5-Difluoro-2-hydroxyphenyl)ethan-1-one
IUPAC: 1-(3,5-difluoro-2-hydroxyphenyl)ethanone
Englischer Name: 3',5'-Difluoro-2'-hydroxyacetophenone
Summenformel: C8H6F2O2
Molmasse: 172.13

Namen und Synonyme

1-(3,5-difluoro-2-hydroxyphenyl)ethan-1-oneRefChem:422920642-673-9140675-42-91-(3,5-difluoro-2-hydroxyphenyl)ethanone3',5'-DIFLUORO-2'-HYDROXYACETOPHENONEMFCD00042476Ethanone, 1-(3,5-difluoro-2-hydroxyphenyl)-1-acetyl-3,5-difluoro-2-hydroxybenzeneSCHEMBL4714412-acetyl-4,6-difluorophenol;orb3031609

Weitere Namen anzeigen

3,5-DIFLUOROSALICYLALDEHYDE3,5-DIFLUORO-2-HYDROXYACETOPHENONE3',5'-Difluoro-2'-hydroxyacetophenone98%3',5'-Difluoro-2'-hydroxyacetophenone 98%3',5'-Difluoro-2'-hydroxyacetophenone,97%1-(3,5-Difluoro-2-hydroxyphenyl)ethan-1-one, 2-Acetyl-4,6-difluorophenol

SCHEMBL6379575SCHEMBL29794231DTXSID10371738Ethanone,1-(3,5-difluoro-2-hMCDJUVXLLXTCFP-UHFFFAOYSA-NFr12154SBB064841AKOS005258094

Datenbank-Bezeichner

CAS: 140675-42-9
PubChem CID: 2736976
DTXSID: DTXSID10371738
EC Number: 642-673-9

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 1
Schwere Atome: 12
Formalladung: 0
Komplexität: 184

Physikochemische Eigenschaften

Schmelzpunkt: 53 · 53-55°C
Siedepunkt: 220.8 · 220.8±35.0 °C(Predicted)
Dichte: 1.346 · 1.346±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 8.93 · 8.93±0.23(Predicted)
Aggregatzustand: powder
Farbe: Khaki/gold
CAS Datenbank: 140675 · 140675-42-9(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (37.5%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 8 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (37.5%)

Sicherheitsdaten

hs_code: 2914500090
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36/37/39

Chemie und Industrie

Darstellung · 1 Eintrag

synthetischeThis compound can be easily obtained by Fries rearrangement of 2,4-difluorophenyl acetate with aluminium chloride without solvent at 150°, and purified by recrystallization from ethanol (80–90%) ; the 2,4-difluorophenyl acetate is prepared by reaction of acetic anhydride on 2,4-difluorophenol.