5-Bromo-1H-indole-7-carboxylic acid

HCID 53399257

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Grundinformationen

CAS: 860624-90-4
Standard-SMILES: O=C(O)c1cc(Br)cc2cc[nH]c12
InChIKey: VZYDZTIPNOBVNC-UHFFFAOYSA-N
Summenformel: C9H6BrNO2
Durchschnittliche Molmasse: 240,05 g/mol
Monoisotopische Masse: 238,95819

Namen und Bezeichner

Bevorzugter Name: 5-Bromo-1H-indole-7-carboxylic acid
IUPAC: 5-bromo-1H-indole-7-carboxylic acid
Englischer Name: 5-Bromo indole-7-carboxylic acid
Summenformel: C9H6BrNO2
Molmasse: 240.05

Namen und Synonyme

5-Bromo-1H-indole-7-carboxylic acid860624-90-4DTXSID10694595RefChem:102085DTXCID50645344974-598-5MFCD118454811H-Indole-7-carboxylic acid, 5-bromo-5-Bromo-1H-indole-7-carboxylicacidSCHEMBL552639VZYDZTIPNOBVNC-UHFFFAOYSA-NAKOS016000666

Weitere Namen anzeigen

5-Bromo indole-7-carboxylic acid

CS-W005216FS-3778SB15935DA-37922SY114415EN300-152679F318215

Datenbank-Bezeichner

CAS: 860624-90-4
PubChem CID: 53399257
DTXSID: DTXSID10694595
EC Number: 974-598-5

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,3
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

Siedepunkt: 464.9 · 464.9±30.0 °C(Predicted)
Dichte: 1.838 · 1.838±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 4.15 · 4.15±0.10(Predicted)

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 (100%): 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 3 reports by companies from 1 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.