5-brom-3-indolessigsaeure

5-Bromo-3-indoleacetic acid

HCID 96734

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Grundinformationen

CAS: 40432-84-6
Standard-SMILES: O=C(O)Cc1c[nH]c2ccc(Br)cc12
InChIKey: WTFGHMZUJMRWBK-UHFFFAOYSA-N
Summenformel: C10H8BrNO2
Durchschnittliche Molmasse: 254,08 g/mol
Monoisotopische Masse: 252,97384

Namen und Bezeichner

Bevorzugter Name: 5-Bromo-3-indoleacetic acid
IUPAC: 2-(5-bromo-1H-indol-3-yl)acetic acid
Lokaler Name: 5-brom-3-indolessigsaeure
Englischer Name: 5-Bromoindole-3-acetic acid
Summenformel: C10H8BrNO2
Molmasse: 254.08

Namen und Synonyme

5-Bromo-3-indoleacetic acidJC6F5DNA2XNSC-88145EINECS 254-917-8DTXSID90193455NSC 88145RefChem:533522DTXCID00115946254-917-840432-84-65-Bromoindole-3-acetic acid2-(5-bromo-1H-indol-3-yl)acetic acid

Weitere Namen anzeigen

5-Br-IAA5-Bromoindole-3-acetic acid?New5-BROMOINDOLE-3-ACETIC ACID 99%5-Bromo-1H-indole-3-acetic acid5-Bromoindole-3-acetic acid,99%5-Bromoindole-3-acetic acid ,93%

(5-Bromo-1H-indol-3-yl)-acetic acid(5-bromo-1H-indol-3-yl)acetic acid1h-indole-3-acetic acid, 5-bromo-MFCD00005637CHEMBL824402-(5-bromoindol-3-yl)acetic acid4ojq2SX

Datenbank-Bezeichner

CAS: 40432-84-6
PubChem CID: 96734
DTXSID: DTXSID90193455
ChEMBL: CHEMBL82440
UNII: JC6F5DNA2X
EC Number: 254-917-8
Nikkaji: J332.419B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,1
Polarare Oberfläche (TPSA): 53,1 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 14
Formalladung: 0
Komplexität: 234

Physikochemische Eigenschaften

Schmelzpunkt: 143 · 143-145 °C (lit.)
Siedepunkt: 466 · 466.0±30.0 °C(Predicted)
Dichte: 1.6254 · 1.6254 (rough estimate)
Brechungsindex: 1.632 · 1.6320 (estimate)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Aggregatzustand: Crystalline Powder
pka: 4.36 · 4.36±0.30(Predicted)
Farbe: Off-white to beige
InChI: 1S/C10H8BrNO2/c11-7-1-2-9-8(4-7)6(5-12-9)3-10(13)14/h1-2,4-5,12H,3H2,(H,13,14)
InChIKey: WTFGHMZUJMRWBK-UHFFFAOYSA-N
SMILES: OC(=O)Cc1c[nH]c2ccc(Br)cc12
CAS Datenbank: 40432 · 40432-84-6(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 (100%): 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 6 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.