4-(Difluoromethoxy)-3-hydroxybenzaldehyde

HCID 2758295CAS 151103-08-1

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Grundinformationen

Standard-SMILES: O=Cc1ccc(OC(F)F)c(O)c1
InChIKey: ZLIKNROJGXXNJG-UHFFFAOYSA-N
Summenformel: C8H6F2O3
Durchschnittliche Molmasse: 188,13 g/mol
Monoisotopische Masse: 188,02850049

Namen und Bezeichner

Bevorzugter Name: 4-(Difluoromethoxy)-3-hydroxybenzaldehyde
IUPAC: 4-(difluoromethoxy)-3-hydroxybenzaldehyde
Englischer Name: 4-Difluoromethoxy-3-hydroxybenzaldehyde
Summenformel: C8H6F2O3
Molmasse: 188.13

Namen und Synonyme

4-(difluoromethoxy)-3-hydroxybenzaldehydeRefChem:515823687-745-04-Difluoromethoxy-3-hydroxybenzaldehyde151103-08-1Benzaldehyde, 4-(difluoromethoxy)-3-hydroxy-MFCD04406687CHEMBL1673314CL8349GEO-026293-hydroxy-4-difluoromethoxybenzaldehyde4-Difluoromethoxy 3-hydroxy benzaldehyde

Weitere Namen anzeigen

4-DifLRoflumilast impurity 19uoromethoxy-3-hydroxybenzaL3-Hydroxy-4-diflouromethylbenzaldehyde4-Di?uoromethoxy-3- hydroxybenzaldehyde3-hydroxy-4-difluoroMethoxy benzaldehyde4-(Difluoiromethoxy)-3-HydroxybenzaldehydeBenzaldehyde,4-(difluoroMethoxy)-3-hydroxy-4-(Difluoromethoxy)-3-hydroxybenzaldehyde97%

4-difluoromethoxy-3-hydroxy benzaldehydeSY028766EN300-2056860F0293-0136Z12553957744-Difluoromethoxy-3-hydroxy-benzaldehyde3-Hydroxy-4-difluoromethoxybenzaldehyde; 4-(Difluoromethoxy)-3-hydroxybenzaldehyde;SCHEMBL142767

Datenbank-Bezeichner

CAS: 151103-08-1
PubChem CID: 2758295
DTXSID: DTXSID70374265
ChEMBL: CHEMBL1673314
UNII: G62H353J98
EC Number: 687-745-0
Nikkaji: J3.209.872J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,9
Polarare Oberfläche (TPSA): 46,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 3
Schwere Atome: 13
Formalladung: 0
Komplexität: 175

Physikochemische Eigenschaften

Schmelzpunkt: 85 · 85-90°C
Siedepunkt: 280.6 · 280.6±35.0 °C(Predicted)
Dichte: 1.395 · 1.395±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
Löslichkeit: Chloroform (Slightly), Methanol (Slightly)
Aggregatzustand: Solid
pka: 7.85 · 7.85±0.35(Predicted)
Farbe: White
InChI: InChI=1S/C8H6F2O3/c9-8(10)13-7-2-1-5(4-11)3-6(7)12/h1-4,8,12H
InChIKey: ZLIKNROJGXXNJG-UHFFFAOYSA-N
SMILES: C(=O)C1=CC=C(OC(F)F)C(O)=C1
CAS Datenbank: 151103 · 151103-08-1(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (89.8%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 49 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 14-12-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/33037

Hazard Classes and CategoriesAcute Tox. 4 (89.8%)

Sicherheitsdaten

wgk: 3
hs_code: 2913000090
risk_code: 36/37/38-51-22
hazard_code: Xi,Xn
hazard_note: Irritant
safety_code: 26-36/37/39
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 OralAquatic Chronic 2Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 2 Einträge

Beschreibung4-Difluoromethoxy-3-hydroxybenzaldehyde is an organofluorine compound, mainly used as an intermediate in organic synthesis. It is used in the synthesis of the impurity N-(3,5-dichloropyrid-4-yl)-4-difluoromethoxy-3-hydroxybenzamide isolated from roflumilast crude[1].

Verwenden4-Difluoromethoxy-3-hydroxybenzaldehyde is a phenyl alkyl ketone derivative used in the preparation of phosphodiesterase-4 (PDE4) inhibitors.