4-Brombenzolthiol

4-Bromothiophenol

HCID 66049CAS 106-53-6

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Grundinformationen

Standard-SMILES: Sc1ccc(Br)cc1
InChIKey: FTBCOQFMQSTCQQ-UHFFFAOYSA-N
Summenformel: C6H5BrS
Durchschnittliche Molmasse: 189,07 g/mol
Monoisotopische Masse: 187,92953326

Namen und Bezeichner

Bevorzugter Name: 4-Bromothiophenol
IUPAC: 4-bromobenzenethiol
Lokaler Name: 4-Brombenzolthiol
Englischer Name: 4-Bromothiophenol
Summenformel: C6H5BrS
Molmasse: 189.07

Namen und Synonyme

4-Bromothiophenol4-Bromobenzenethiol106-53-6p-Bromobenzenethiolp-BromothiophenolBenzenethiol, 4-bromo-p-Bromophenyl thiolBenzenethiol, p-bromo-P3WUO03X17NSC-32018NSC-229563DTXSID8059340

Weitere Namen anzeigen

4-Bromophenylthiol4-bromo-benzenethio4-Bromothiophenol 97%4-Bromothiophenol,98%4-Bromothiophenol,95%

RefChem:98227DTXCID5032995203-407-34-bromobenzene-1-thiolMFCD000048454-Bromo-benzenethiol4-bromo thiophenolUNII-P3WUO03X17

Datenbank-Bezeichner

CAS: 106-53-6
PubChem CID: 66049
DTXSID: DTXSID8059340
ChEMBL: CHEMBL278240
UNII: P3WUO03X17
EC Number: 203-407-3
Nikkaji: J365D

Eigenschaften

Berechnete Struktureigenschaften

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

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesDiamagnetic susceptibility

Physikochemische Eigenschaften

Schmelzpunkt: 73 · 73-76 °C (lit.)
Siedepunkt: 239 °C · 239 °C (lit.)
Dichte: 1.526 · 1.5260
Flammpunkt: 239 °C · 239°C
storage temp.: Inert atmosphere,Room Temperature
Wasserlöslichkeit: Slightly soluble in water
pka: 6.08 · 6.08±0.10(Predicted)
Aggregatzustand: Crystals or Crystalline Powder
Farbe: White to beige
BRN: 507031 · 507031
InChI: 1S/C6H5BrS/c7-5-1-3-6(8)4-2-5/h1-4,8H
InChIKey: FTBCOQFMQSTCQQ-UHFFFAOYSA-N
SMILES: Sc1ccc(Br)cc1
CAS Datenbank: 106 · 106-53-6(CAS DataBase Reference)
NIST chemische Informationen: 4 · Benzenethiol, 4-bromo-(106-53-6)
EPA chemische Informationen: 4 · Benzenethiol, 4-bromo- (106-53-6)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301 (16%): Toxic if swallowed [Danger Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 50 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 3 (16%)

Sicherheitsdaten

F: 10-13-23
wgk: 3
tsca: TSCA listed
ridadr: 2923
hs_code: 29309070
risk_code: 36/37/38
hazard_code: Xi,T,C
hazard_note: Irritant
safety_code: 26-36
hazard_class: 8
packing_group: III
Speicherklasse: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: Acute Tox. 3 OralAquatic Acute 1Aquatic Chronic 1Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationBenzenethiol, 4-bromo-: ACTIVE

Anwendungen

Verwenden4-Bromothiophenol is a reagent used in the synthesis of indolyl-3-ehtanone-α-thioethers which act as non-toxic antimalrial agents. These compounds show anti-malarial activity, with no toxicity to a HeLa cell line.