3,4-Difluorobenzenethiol

HCID 2778378CAS 60811-24-7

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Grundinformationen

Standard-SMILES: Fc1ccc(S)cc1F
InChIKey: BGVRHDQMTMPAEZ-UHFFFAOYSA-N
Summenformel: C6H4F2S
Durchschnittliche Molmasse: 146,16 g/mol
Monoisotopische Masse: 146,00017763

Namen und Bezeichner

Bevorzugter Name: 3,4-Difluorobenzenethiol
IUPAC: 3,4-difluorobenzenethiol
Englischer Name: 3,4-DIFLUOROTHIOPHENOL
Summenformel: C6H4F2S
Molmasse: 146.16

Namen und Synonyme

3,4-difluorobenzenethiolRefChem:486033628-359-43,4-Difluorothiophenol60811-24-73,4-Difluoro thiophenol3,4-difluorobenzene-1-thiolBenzenethiol, 3,4-difluoro-MFCD030942793,4-difluoro benzenethiol3,4-difluorobenzene-thiol3,4-Difluorothiophenol, 96%

Weitere Namen anzeigen

3,4-DIFLUOROTHIOPHEN3,4 Difluoro Thiophenole3,4-Difluorothiophenol97%3,4-Difluorothiophenol 97%3,4-Difluorobenzenethiol>3,4-Difluorobenzene-1-thiolBenzenethiol, 3,4-difluoro- (9CI)3,4-difluorothiophenol2-chlorothiophenol

DTXSID60380890AKOS009031157AC-11522PD193853D41213,4-difluoro-thiophenol3.4-DifluorobenzenethiolFT-0614270

Datenbank-Bezeichner

CAS: 60811-24-7
PubChem CID: 2778378
DTXSID: DTXSID60380890
EC Number: 628-359-4
Nikkaji: J2.884.307K

Eigenschaften

Berechnete Struktureigenschaften

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

Physikochemische Eigenschaften

Schmelzpunkt: 34 °C · 34 °C
Siedepunkt: 169 · 169-170 °C (lit.)
Dichte: 1.323 g/mL · 1.323 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.528(lit.)
Flammpunkt: 120 °F · 120 °F
storage temp.: 2 · 2-8°C
Aggregatzustand: clear liquid
pka: 5 · 5+-.0.10(Predicted)
Farbe: Colorless to Light yellow
CAS Datenbank: 60811 · 60811-24-7(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 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.

Gefahrenhinweise

Hazard Classes and CategoriesFlam. Liq. 3 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.7%)

Sicherheitsdaten

wgk: 3
ridadr: UN 1993 3/PG 3
hs_code: 29309090
risk_code: 10-36/37/38
hazard_code: Xi
hazard_note: Irritant/Stench
safety_code: 16-26-36
hazard_class: 3
packing_group: III

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden3,4-Difluorothiophenol may be used:To prepare a novel 3,4-difluorophenylthiomethyl group containing phthalazine derivative, which shows high cytotoxic activity.To prepare a fluorothiophenyl modified poly(vinyl chloride) membrane with improved gas permeability efficiency.As a ligand to synthesize noble metal quantum clusters (QCs).To prepare ethyl 5-(aminosulfonyl)-2-[(3,4-difluorophenyl)thio]nicotinate, an intermediate for preparing potent thioether benzenesulfonamide inhibitors of carbonic anhydrases II and IV.