4-Aminobenzolthiol

4-Aminothiophenol

HCID 14510CAS 1193-02-8

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Grundinformationen

Standard-SMILES: Nc1ccc(S)cc1
InChIKey: WCDSVWRUXWCYFN-UHFFFAOYSA-N
Summenformel: C6H7NS
Durchschnittliche Molmasse: 125,19 g/mol
Monoisotopische Masse: 125,02992022

Überblick

RN given refers to parent cpd

Namen und Bezeichner

Bevorzugter Name: 4-Aminothiophenol
IUPAC: 4-aminobenzenethiol
Lokaler Name: 4-Aminobenzolthiol
Englischer Name: 4-Aminothiophenol
Summenformel: C6H7NS
Molmasse: 125.19

Namen und Synonyme

4-Aminothiophenol1193-02-84-AMINOBENZENETHIOL4-Mercaptoanilinep-AminothiophenolBenzenethiol, 4-amino-p-Aminobenzenethiolp-MercaptoanilineBenzenethiol, p-amino-8X56V0K20XDTXSID1074466RefChem:518321

Weitere Namen anzeigen

4-Aminothiopheno4-Aminothophenolp-Aminophenylthiolp-amino-benzenethio

DTXCID2033497214-763-44-aminobenzene-1-thiol4-Aminophenyl mercaptanp-Aminophenylmercaptan4-aminothiphenol4-Amino thiophenolMFCD00007880

Datenbank-Bezeichner

CAS: 1193-02-8
PubChem CID: 14510
DTXSID: DTXSID1074466
UNII: 8X56V0K20X
EC Number: 214-763-4
Nikkaji: J7.450K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,3
Polarare Oberfläche (TPSA): 27 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 8
Formalladung: 0
Komplexität: 66,9

Experimentelle und physikochemische Eigenschaften

LogP1.31

Physikochemische Eigenschaften

Schmelzpunkt: 37 · 37-42 °C(lit.)
Siedepunkt: 140 · 140-145 °C16 mm Hg(lit.)
Dichte: 1.136 · 1.136 (estimate)
Brechungsindex: 1.4606 · 1.4606 (estimate)
Flammpunkt: 230 °F · >230 °F
storage temp.: 2 · 2-8°C
Löslichkeit: 7.3 g/l · 7.3g/l
pka: 8.74 · 8.74±0.10(Predicted)
Aggregatzustand: Crystals, Flakes or Crystalline Mass
Farbe: Off-white to brown
Wasserlöslichkeit: Immiscible with water.
BRN: 906904 · 906904
InChI: 1S/C6H7NS/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2
InChIKey: WCDSVWRUXWCYFN-UHFFFAOYSA-N
SMILES: Nc1ccc(S)cc1
CAS Datenbank: 1193 · 1193-02-8(CAS DataBase Reference)
NIST chemische Informationen: 4 · 4-Aminothiophenol(1193-02-8)
EPA chemische Informationen: 4 · 4-Aminothiophenol (1193-02-8)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H302 (16.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 49 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (16.3%)

Sicherheitsdaten

F: 10-13-23
wgk: 3
ridadr: UN 3263 8/PG 2
hs_code: 29309070
RTECS-Nr.: DC0602500
risk_code: 34-37
hazard_code: C
hazard_note: Corrosive/Stench
safety_code: 26-28-36/37/39-45-25-27
hazard_class: 8
packing_group: III
Speicherklasse: 8A - Combustible corrosive hazardous materials
Hazard Classifications: Skin Corr. 1B

Chemie und Industrie

Anwendungen

Verwenden4-Aminothiophenol (4-ATP) was employed as bifunctional molecule to functionalize gold nanoparticles (NPs) used in surface-enhanced Raman spectroscopy (SERS) detection of thrombin by protein recognition.

Darstellung · 1 Eintrag

synthetischesynthesis of 4-aminothiophenol: A mixture of 128 g. of p-chloronitrobenzene and a solution of 480 g. of sodium sulfide nonahydrate in 2 l. of water is heated to reflux for 8 hours. The cooled mixture is extracted with ether to remove a small amount of oil, the remaining aqueous solution is saturated with sodium chloride, and 240 g. of glacial acetic acid is added. The precipitated oil is removed by ether extraction, and the resulting ethereal solution is dried over sodium sulfate and distilled to give 70 g. (69%) of 4-aminothiophenol boiling at 143-146°/17 mm. and melting at 43-45°.