4-Fluoro-1,3-dihydroxybenzene

HCID 10558640

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Grundinformationen

CAS: 103068-41-3
Standard-SMILES: Oc1ccc(F)c(O)c1
InChIKey: XPOIJNIQXJYQOV-UHFFFAOYSA-N
Summenformel: C6H5FO2
Durchschnittliche Molmasse: 128,1 g/mol
Monoisotopische Masse: 128,02735756

Namen und Bezeichner

Bevorzugter Name: 4-Fluoro-1,3-dihydroxybenzene
IUPAC: 4-fluorobenzene-1,3-diol
Englischer Name: 4-Fluoro-1,3-benzenediol
Summenformel: C6H5FO2
Molmasse: 128.1

Namen und Synonyme

4-Fluoro-1,3-dihydroxybenzeneRefChem:522999634-416-44-Fluororesorcinol103068-41-34-fluorobenzene-1,3-diol4-Fluoro-1,3-benzenediolMFCD037890741-Fluoro-2,4-dihydroxybenzene1,3-Benzenediol, 4-fluoro-4fluororesorcinol4-fluoroben-zene-1,3-diol

Weitere Namen anzeigen

4-Fluororesorcinol>4-Fluoro-1,3-benzenediol4-Fluororesorcinol, 97%,2,4-dihydroxyfluorobenzene4-Fluorobenzene-1,3-diol 98%

HY-W003112TS-016764-Fluoro-1,3-benzenediol; 4-Fluoro-1,3-dihydroxybenzene;BCP26770FT-06014564-Fluororesorcinol, 97%SCHEMBL701084SCHEMBL4866872

Datenbank-Bezeichner

CAS: 103068-41-3
PubChem CID: 10558640
DTXSID: DTXSID90441640
ChEMBL: CHEMBL2332777
EC Number: 634-416-4
Nikkaji: J812.313F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,4
Polarare Oberfläche (TPSA): 40,5 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 0
Schwere Atome: 9
Formalladung: 0
Komplexität: 97

Physikochemische Eigenschaften

Schmelzpunkt: 96 · 96-100 °C
Siedepunkt: 240.8 · 240.8±10.0 °C(Predicted)
Dichte: 1.415 · 1.415±0.06 g/cm3(Predicted)
storage temp.: -20 °C · -20°C
Löslichkeit: DMSO, Methanol
Aggregatzustand: Solid
pka: 8.49 · 8.49±0.10(Predicted)
Farbe: Brown
InChI: InChI=1S/C6H5FO2/c7-5-2-1-4(8)3-6(5)9/h1-3,8-9H
InChIKey: XPOIJNIQXJYQOV-UHFFFAOYSA-N
SMILES: C1(O)=CC=C(F)C(O)=C1
CAS Datenbank: 103068 · 103068-41-3(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (98.6%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (98.6%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (98.6%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.1%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 70 reports by companies from 6 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.