4-Thiobenzonitrile

HCID 585058CAS 36801-01-1

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Grundinformationen

Standard-SMILES: N#Cc1ccc(S)cc1
InChIKey: MVPUXVBBHWUOFS-UHFFFAOYSA-N
Summenformel: C7H5NS
Durchschnittliche Molmasse: 135,19 g/mol
Monoisotopische Masse: 135,01427034

Namen und Bezeichner

Bevorzugter Name: 4-Thiobenzonitrile
IUPAC: 4-sulfanylbenzonitrile
Englischer Name: 4-CYANOTHIOPHENOL
Summenformel: C7H5NS
Molmasse: 135.19

Namen und Synonyme

4-ThiobenzonitrileRefChem:527013813-133-14-mercaptobenzonitrile36801-01-14-Sulfanylbenzonitrile4-CyanothiophenolMFCD002723544-cyanobenzenethiolBenzonitrile, 4-mercapto-p-cyanothiophenol4-mercapto-benzonitrile

Weitere Namen anzeigen

JACS-36801-01-1p-Cyanobenzenethiolp-MercaptobenzonitrileBenzonitrile,4-mercapto-Benzonitrile, 4-mercapto- (9CI)

4-Sulfanylbenzonitrile #SCHEMBL487363SCHEMBL513615DTXSID60342852CS-D0524AKOS000218115FM00411SY128210

Datenbank-Bezeichner

CAS: 36801-01-1
PubChem CID: 585058
DTXSID: DTXSID60342852
EC Number: 813-133-1
Nikkaji: J786.492B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,1
Polarare Oberfläche (TPSA): 24,8 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 9
Formalladung: 0
Komplexität: 127

Physikochemische Eigenschaften

Schmelzpunkt: 51 · 51-52℃
Siedepunkt: 264 ℃ · 264℃
Dichte: 1.18 · 1.18
Flammpunkt: 114 ℃ · 114℃
storage temp.: -20 °C · Inert atmosphere,Store in freezer, under -20°C
Löslichkeit: DMSO (Sparingly), Ethyl Acetate (Slightly)
Aggregatzustand: Solid
pka: 5.05 · 5.05±0.10(Predicted)
Farbe: White to Off-White

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (50%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (100%): 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, 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 2 reports by companies from 2 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 CategoriesAcute Tox. 4 (100%)；Acute Tox. 4 (50%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；Acute Tox. 4 (50%)；STOT SE 3 (100%)

Sicherheitsdaten

hs_code: 2930909899

Chemie und Industrie

Anwendungen

Verwenden4-Mercaptobenzonitrile is a building block used as a reactant in the synthesis and in vitro anti-hepatitis B virus activities of some ethyl 6-bromo-5-hydroxy-1H-indole-3-carboxylates.