4'-Mercaptoacetanilid

4'-Mercaptoacetanilide

HCID 70777CAS 1126-81-4

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: CC(=O)Nc1ccc(S)cc1
InChIKey: AYEQJLOHMLYKAV-UHFFFAOYSA-N
Summenformel: C8H9NOS
Durchschnittliche Molmasse: 167,23 g/mol
Monoisotopische Masse: 167,04048508

Namen und Bezeichner

Bevorzugter Name: 4'-Mercaptoacetanilide
IUPAC: N-(4-sulfanylphenyl)acetamide
Lokaler Name: 4'-Mercaptoacetanilid
Englischer Name: 4-Acetamidothiophenol
Summenformel: C8H9NOS
Molmasse: 167.23

Namen und Synonyme

4-Acetamidothiophenol1126-81-44'-Mercaptoacetanilide4-MercaptoacetanilideEINECS 214-427-7DTXSID60150116NSC 34851RefChem:506159DTXCID4072607214-427-7N-(4-Sulfanylphenyl)acetamide4-Acetamidobenzenethiol

Weitere Namen anzeigen

4'-ThioacetanilideTIMTEC-BB SBB0038814'-Thioacetanilide95%P-ACETAMINOTHIOPHENOLP-MERCAPTOACETANILIDE4'-Thioacetanilide 95%

N-(4-mercaptophenyl)acetamide4-AcetylaminothiophenolAcetanilide, 4'-mercapto-Acetamide, N-(4-mercaptophenyl)-4-Acetaminothiophenol4-(Acetylamino)benzenethiolMFCD00004848p-Acetamidothiophenol

Datenbank-Bezeichner

CAS: 1126-81-4
PubChem CID: 70777
DTXSID: DTXSID60150116
ChEMBL: CHEMBL120794
UNII: LTB975UM9Z
EC Number: 214-427-7
Nikkaji: J124.120F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,7
Polarare Oberfläche (TPSA): 30,1 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 11
Formalladung: 0
Komplexität: 141

Physikochemische Eigenschaften

Schmelzpunkt: 150 · 150-153 °C (lit.)
Siedepunkt: 367.1 · 367.1±25.0 °C(Predicted)
Dichte: 1.1602 · 1.1602 (rough estimate)
Brechungsindex: 1.565 · 1.5650 (estimate)
storage temp.: 2 · 2-8°C
Aggregatzustand: Powder
pka: 6.73 · 6.73±0.10(Predicted)
Farbe: Yellow
BRN: 907890 · 907890
InChI: 1S/C8H9NOS/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)
InChIKey: AYEQJLOHMLYKAV-UHFFFAOYSA-N
SMILES: CC(=O)Nc1ccc(S)cc1
CAS Datenbank: 1126 · 1126-81-4(CAS DataBase Reference)
NIST chemische Informationen: 4 · Acetanilide, 4-mercapto-(1126-81-4)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 47 reports by companies from 7 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.