CAS 101774-27-0 6-Bromo-1H-indole-3-carboxylic acid (HCID 15284837)

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Grundinformationen

CAS: 101774-27-0
Standard-SMILES: O=C(O)c1c[nH]c2cc(Br)ccc12
InChIKey: INNZWYJJSSRJET-UHFFFAOYSA-N
Summenformel: C9H6BrNO2
Durchschnittliche Molmasse: 240,05 g/mol
Monoisotopische Masse: 238,95819053

Überblick

6-Bromoindole-3-carboxylic acid has been reported in Pseudosuberites hyalinus, Haliclona oculata, and Pleroma menoui with data available.

Namen und Bezeichner

Bevorzugter Name: 6-Bromo-1H-indole-3-carboxylic acid
IUPAC: 6-bromo-1H-indole-3-carboxylic acid
Englischer Name: 6-Bromoindole-3-carboxylic acid
Summenformel: C9H6BrNO2
Molmasse: 240.05

Namen und Synonyme

6-Bromo-1H-indole-3-carboxylic acid101774-27-0DTXSID60570991RefChem:104276DTXCID805217636-bromo-1H-indole-3-carboxylate810-449-16-BROMOINDOLE-3-CARBOXYLIC ACID1H-Indole-3-carboxylic acid, 6-bromo-MFCD056640086-bromo-indole-3-carboxylic acid6-Brom-indol-3-carbonsaure

Weitere Namen anzeigen

6-broMo-3-indole acid6-bromo-1H-indole-3-carboxylic6-bromoindolyl-3-carboxylic acid7024 6-BROMO-1H-INDOLE-3-CARBOXYLIC ACID6-Bromoindole-3-carboxylic acid, 10 mM in DMSO6-BROMO-1-(TERT-BUTOXYCARBONYL)-1H-INDOLE-3-CARBOXYLIC ACID

SCHEMBL497998orb1296823orb1940064SCHEMBL30914308INNZWYJJSSRJET-UHFFFAOYSA-NALBB-0354416-bromo-1H-indole-3-carboxylicacid6-bromo-1H-indol-3-carboxylic acid

Datenbank-Bezeichner

CAS: 101774-27-0
PubChem CID: 15284837

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,7
Polarare Oberfläche (TPSA): 53,1 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 13
Formalladung: 0
Komplexität: 222

Physikochemische Eigenschaften

Schmelzpunkt: 212 °C · 212 °C
Siedepunkt: 470.9 · 470.9±25.0 °C(Predicted)
Dichte: 1.838 · 1.838±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
pka: 3.61 · 3.61±0.10(Predicted)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.