3-Fluoro-4-hydroxybenzaldehyde

HCID 587250CAS 405-05-0

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Grundinformationen

Standard-SMILES: O=Cc1ccc(O)c(F)c1
InChIKey: QSBHJTCAPWOIIE-UHFFFAOYSA-N
Summenformel: C7H5FO2
Durchschnittliche Molmasse: 140,11 g/mol
Monoisotopische Masse: 140,02735762

Namen und Bezeichner

Bevorzugter Name: 3-Fluoro-4-hydroxybenzaldehyde
IUPAC: 3-fluoro-4-hydroxybenzaldehyde
Englischer Name: 3-Fluoro-4-hydroxybenzaldehyde
Summenformel: C7H5FO2
Molmasse: 140.11

Namen und Synonyme

3-Fluoro-4-hydroxybenzaldehyde405-05-0Benzaldehyde, 3-fluoro-4-hydroxy-DTXSID00343080RefChem:93910DTXCID60294160609-839-2QSBHJTCAPWOIIE-UHFFFAOYSA-N3-Fluoro-4-hydroxy-benzaldehydeMFCD00016626SCHEMBL219109CL8326

Weitere Namen anzeigen

uoro-4-hydroxybenzaL2-Fluoro-4-formylphenol3-Fluoro-4-hydroxybenzaldehyde>Benzaldehyde, 3-fluoro-4-hydroxy-3-Fluoro-4-hydroxybenzaldehyde ,98%

AKOS005171591PS-9055AC-151423-Fluoro-4-hydroxybenzaldehyde, AldrichCPRF0725EN300-492784-hydroxy-3-fluorobenzaldehydeAM20040423

Datenbank-Bezeichner

CAS: 405-05-0
PubChem CID: 587250
DTXSID: DTXSID00343080
EC Number: 609-839-2
Nikkaji: J1.843.957C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,3
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 10
Formalladung: 0
Komplexität: 127

Physikochemische Eigenschaften

Schmelzpunkt: 121 · 121-124°C
Siedepunkt: 225.6 · 225.6±20.0 °C(Predicted)
Dichte: 1.471 · 1.4710 (estimate)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
Aggregatzustand: powder to crystal
pka: 6.52 · 6.52±0.18(Predicted)
Farbe: Light yellow to Yellow to Orange
BRN: 3234259 · 3234259
InChI: InChI=1S/C7H5FO2/c8-6-3-5(4-9)1-2-7(6)10/h1-4,10H
InChIKey: QSBHJTCAPWOIIE-UHFFFAOYSA-N
SMILES: C(=O)C1=CC=C(O)C(F)=C1
CAS Datenbank: 405 · 405-05-0(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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 9 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: WGK 3
hs_code: 29145090
risk_code: 36/37/38-52-41-37/38
hazard_code: Xi
safety_code: 26-36-36/37/39-27-39
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen

Verwenden3-Fluoro-4-hydroxybenzaldehyde can be used to synthesize 3-Cyclopropylmethoxy-4-difluoromethoxybenzoic Acid (C988720), which is an impurity and intermediate in the preparation of Roflumilast (R639700).