4-Nitrobenzolthiol

4-Nitrobenzenethiol

HCID 15809CAS 1849-36-1

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Grundinformationen

Standard-SMILES: O=[N+]([O-])c1ccc(S)cc1
InChIKey: AXBVSRMHOPMXBA-UHFFFAOYSA-N
Summenformel: C6H5NO2S
Durchschnittliche Molmasse: 155,18 g/mol
Monoisotopische Masse: 155,0040994

Überblick

RN given refers to parent cpd

Namen und Bezeichner

Bevorzugter Name: 4-Nitrobenzenethiol
IUPAC: 4-nitrobenzenethiol
Lokaler Name: 4-Nitrobenzolthiol
Englischer Name: 4-Nitrothiophenol
Summenformel: C6H5NO2S
Molmasse: 155.17

Namen und Synonyme

4-Nitrothiophenol4-Nitrobenzenethiol1849-36-1p-NitrothiophenolBenzenethiol, 4-nitro-Benzenethiol, p-nitro-4-Nitrothiophenolatepara-nitrothiophenolQL9H28763RNSC-128182DTXSID1075145RefChem:100170

Weitere Namen anzeigen

4-nitro-benzenethioP-NITROBENZOLTHIOL4-Nitrobenzolthiolp-nitro-benzenethio

DTXCID5035870217-436-44-nitrobenzene-1-thiolp-Nitrophenyl mercaptanP-NITROBENZENETHIOLMFCD000073434-Nitrothiophenol (Contains Dimer)CCRIS 2340

Datenbank-Bezeichner

CAS: 1849-36-1
PubChem CID: 15809
DTXSID: DTXSID1075145
ChEMBL: CHEMBL120606
UNII: QL9H28763R
EC Number: 217-436-4
Nikkaji: J28.460B、J293.772G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2
Polarare Oberfläche (TPSA): 46,8 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 0
Schwere Atome: 10
Formalladung: 0
Komplexität: 126

Experimentelle und physikochemische Eigenschaften

Chemical ClassesNitrogen Compounds -> Nitros, Aromatic

Physical DescriptionSolid with a stench; [Sigma-Aldrich MSDS]

Physikochemische Eigenschaften

Schmelzpunkt: 72 · 72-77 °C (lit.)
Siedepunkt: 281.9 · 281.9±23.0 °C(Predicted)
Dichte: 1.357 · 1.357 (estimate)
Brechungsindex: 1.538 · 1.5380 (estimate)
storage temp.: 2 · 2-8°C
Löslichkeit: Chloroform (Sparingly), Methanol (Slightly)
pka: 4.68 · 4.68±0.10(Predicted)
Aggregatzustand: Crystalline Powder and/or Chunks
Farbe: Yellow
Wasserlöslichkeit: Partly soluble in water and chloroform.
BRN: 606924 · 606924
InChI: 1S/C6H5NO2S/c8-7(9)5-1-3-6(10)4-2-5/h1-4,10H
InChIKey: AXBVSRMHOPMXBA-UHFFFAOYSA-N
SMILES: [O-][N+](=O)c1ccc(S)cc1
CAS Datenbank: 1849 · 1849-36-1(CAS DataBase Reference)
NIST chemische Informationen: 4 · Benzenethiol, 4-nitro-(1849-36-1)
EPA chemische Informationen: 4 · 4-Nitrothiophenol (1849-36-1)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (97.7%): Causes skin irritation [Warning Skin corrosion/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 44 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationBenzenethiol, 4-nitro-: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryA skin and strong eye irritant; [Sigma-Aldrich MSDS] See 4-Nitrophenol,

Hazard Classes and CategoriesSkin Irrit. 2 (97.7%)

Sicherheitsdaten

F: 9-13-23
wgk: 3
ridadr: UN 3335
hs_code: 29309090
RTECS-Nr.: DC1850000
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Harmful/Irritant/Stench
safety_code: 26-36-37/39
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden4-Nitrothiophenol has been used in the synthesis of dual emission fluorescent probe for the differential sensing of of glutathione (GSH) and cysteine/homocysteine (Cys/Hcy). pNTP can also be used to synthesize diaryl thioethers via copper-catalyzed C-S coupling reaction.