6-Bromoindole-3-carbaldehyde

HCID 2794830

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Grundinformationen

CAS: 17826-04-9
Standard-SMILES: O=Cc1c[nH]c2cc(Br)ccc12
InChIKey: WCCLQCBKBPTODV-UHFFFAOYSA-N
Summenformel: C9H6BrNO
Durchschnittliche Molmasse: 224,05 g/mol
Monoisotopische Masse: 222,96328

Namen und Bezeichner

Bevorzugter Name: 6-Bromoindole-3-carbaldehyde
IUPAC: 6-bromo-1H-indole-3-carbaldehyde
Englischer Name: 6-Bromoindole-3-carboxaldehyde
Summenformel: C9H6BrNO
Molmasse: 224.05

Namen und Synonyme

6-bromoindole-3-carbaldehydeRefChem:1043326-Bromo-1H-indole-3-carbaldehyde17826-04-96-Bromoindole-3-carboxaldehyde1H-Indole-3-carboxaldehyde, 6-bromo-6-Bromo-3-formylindoleMFCD00792689CHEMBL33582296-bromo-1H-indol-3-carbaldehyde6-Bromoindole-3-carboxaldehyde, 97%CS-W013077

Weitere Namen anzeigen

6-broMo-3-carboxaldehyde6-BROMO-3-FORMYL-1H-INDOLE6-Bromoindole-3-carboxaldehyde >6-BROMO-1H-INDOLE-3-CARBOXALDEHYDE6-Aminoindole-3-carboxaldehyde Factory6-Bromo-1H-indole-3-carbaldehyde, 6-Bromo-3-formylindole

AB07122AC-18164SY017962Z916010012Methyl 7-benzyloxyindole-2-carboxylateMFCD0079orb2940310SCHEMBL1081911

Datenbank-Bezeichner

CAS: 17826-04-9
PubChem CID: 2794830
DTXSID: DTXSID10383452
ChEMBL: CHEMBL3358229
ChEBI: CHEBI:206959
EC Number: 627-477-3
Nikkaji: J1.461.143F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,4
Polarare Oberfläche (TPSA): 32,9 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 1
Schwere Atome: 12
Formalladung: 0
Komplexität: 185

Physikochemische Eigenschaften

Schmelzpunkt: 202 · 202-206 °C
Siedepunkt: 395.6 · 395.6±22.0 °C(Predicted)
Dichte: 1.727 · 1.727±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
pka: 14.57 · 14.57±0.30(Predicted)
Aggregatzustand: Solid
Farbe: Light yellow to Brown
InChI: 1S/C9H6BrNO/c10-7-1-2-8-6(5-12)4-11-9(8)3-7/h1-5,11H
InChIKey: WCCLQCBKBPTODV-UHFFFAOYSA-N
SMILES: [H]C(=O)c1c[nH]c2cc(Br)ccc12
CAS Datenbank: 17826 · 17826-04-9(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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

Aggregated GHS information provided per 42 reports by companies from 4 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 CategoriesAcute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.6%)

Sicherheitsdaten

wgk: 3
ridadr: UN2811
hs_code: 29339900
risk_code: 22-36/37/38
hazard_code: Xn
hazard_note: Harmful
safety_code: 26-36-36/37/39-22
hazard_class: 6.1
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden6-Bromoindole-3-carboxaldehyde, also known as 6-Bromo-1H-indole-3-carbaldehyde, is a halogenated reagent used in the synthesis of indoles and their derivatives. It is also a biochemical reagent used in life science related research.