1-(Phenylsulfonyl)-1H-indole

HCID 315017CAS 40899-71-6

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Grundinformationen

Standard-SMILES: O=S(=O)(c1ccccc1)n1ccc2ccccc21
InChIKey: VDWLCYCWLIKWBV-UHFFFAOYSA-N
Summenformel: C14H11NO2S
Durchschnittliche Molmasse: 257,31 g/mol
Monoisotopische Masse: 257,05104977

Namen und Bezeichner

Bevorzugter Name: 1-(Phenylsulfonyl)-1H-indole
IUPAC: 1-(benzenesulfonyl)indole
Englischer Name: 1-(PHENYLSULFONYL)INDOLE
Summenformel: C14H11NO2S
Molmasse: 257.31

Namen und Synonyme

1-(Phenylsulfonyl)-1H-indoleRefChem:428283642-614-740899-71-61-(Phenylsulfonyl)indole1-(benzenesulfonyl)indole1-(benzenesulfonyl)-1H-indoleMFCD001343181-phenylsulfonyl-1H-indoleC14H11NO2S1-phenylsulfonylindole1-Benzenesulfonyl-1H-indole

Weitere Namen anzeigen

NSC 683530NSC 2370401-BENZENESULPHONYLINDOLE1-(PHENYLSULPHONYL)INDOLE1-(Phenylsulfonyl)indole 98%

CHEMBL82224NSC683530N-PhenylsulfonylindoleNSC237040(phenylsulfonyl)indoleL-PhenylsulfonylindoleN-phenylsulfonyl indole1-Phenylsulfonyl-indole

Datenbank-Bezeichner

CAS: 40899-71-6
PubChem CID: 315017
DTXSID: DTXSID60311068
ChEMBL: CHEMBL82224
ChEBI: CHEBI:121042
EC Number: 642-614-7
Nikkaji: J275.219K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,2
Polarare Oberfläche (TPSA): 47,5 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 18
Formalladung: 0
Komplexität: 381

Physikochemische Eigenschaften

Schmelzpunkt: 78 · 78-80 °C(lit.)
Siedepunkt: 192 °C · 192°C 3mm
Dichte: 1.26 · 1.26±0.1 g/cm3(Predicted)
Flammpunkt: 192 °C/3mm · 192°C/3mm
storage temp.: Sealed in dry,Room Temperature
BRN: 1286712 · 1286712
InChI: InChI=1S/C14H11NO2S/c16-18(17,13-7-2-1-3-8-13)15-11-10-12-6-4-5-9-14(12)15/h1-11H
InChIKey: VDWLCYCWLIKWBV-UHFFFAOYSA-N
SMILES: N1(S(C2=CC=CC=C2)(=O)=O)C2=C(C=CC=C2)C=C1
CAS Datenbank: 40899 · 40899-71-6(CAS DataBase Reference)

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 (66.7%): 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 3 reports by companies from 3 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 CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (66.7%)

Sicherheitsdaten

wgk: 3
hs_code: 29339900
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 22-24/25-37/39-26
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen

VerwendenReactant for preparation of:Antiplasmodial agentsAntifungal agentsAnti HIV-1 agentsAgonists of the histamine H4 receptorAntibacterial agentsCamalexin analogsCDK inhibitors and cytotoxic agentsHistone Deacetylase inhibitors