2-(3-formyl-1H-indol-1-yl)acetic acid

HCID 771465

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Grundinformationen

CAS: 138423-98-0
Standard-SMILES: O=Cc1cn(CC(=O)O)c2ccccc12
InChIKey: ZUUGBTJTGRTIFK-UHFFFAOYSA-N
Summenformel: C11H9NO3
Durchschnittliche Molmasse: 203,19 g/mol
Monoisotopische Masse: 203,05824315

Namen und Bezeichner

Bevorzugter Name: 2-(3-formyl-1H-indol-1-yl)acetic acid
IUPAC: 2-(3-formylindol-1-yl)acetic acid
Englischer Name: N-Acetic acid-indole-3-carboxaldehyde
Summenformel: C11H9NO3
Molmasse: 203.19

Namen und Synonyme

2-(3-formyl-1H-indol-1-yl)acetic acidRefChem:455592623-781-5138423-98-0(3-formylindol-1-yl)acetic acid3-formylindol-1-yl-acetic acid(3-Formyl-1-indolyl)acetic acid(3-Formyl-Indol-1-Yl)-Acetic AcidN-Acetic acid-indole-3-carboxaldehyde2-(3-formylindol-1-yl)acetic Acid1H-Indole-1-acetic acid, 3-formyl-(3-formyl-1H-indol-1-yl)acetic acid

Weitere Namen anzeigen

TIMTEC-BB SBB010076CHEMBRDG-BB 40026613-FORMYL INDOLEACETIC ACID3-FORMYLINDOLE-1-ACETIC ACID3-Formylindole-N-acetic acid3-Formylindol-1-yl-AceticAci3-FORMYLINDOLE-1-YL-ACETIC ACID3-Formyl-1H-indole-1-acetic acid

MFCD00452923indole-n-acetic acid-3-carboxaldehydeSTK500554indole-n-acetic acid 3-carboxaldehydeAKOS0001031591-(Carboxymethyl)indole-3-carboxaldehyde(3-Formyl-1-indolyl)acetic acid, >=97.0%F2130-0059

Datenbank-Bezeichner

CAS: 138423-98-0
PubChem CID: 771465
DTXSID: DTXSID50354388
EC Number: 623-781-5

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,2
Polarare Oberfläche (TPSA): 59,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 3
Schwere Atome: 15
Formalladung: 0
Komplexität: 267

Physikochemische Eigenschaften

Schmelzpunkt: 197 · 197-200 °C(lit.)
Siedepunkt: 458.5 · 458.5±25.0 °C(Predicted)
Dichte: 1.3 · 1.30±0.1 g/cm3(Predicted)
storage temp.: 2 · Keep in dark place,Inert atmosphere,2-8°C
pka: 4.15 · 4.15±0.10(Predicted)
Aggregatzustand: solid
BRN: 5431204 · 5431204
InChI: InChI=1S/C11H9NO3/c13-7-8-5-12(6-11(14)15)10-4-2-1-3-9(8)10/h1-5,7H,6H2,(H,14,15)
InChIKey: ZUUGBTJTGRTIFK-UHFFFAOYSA-N
SMILES: N1(CC(O)=O)C2=C(C=CC=C2)C(C=O)=C1
CAS Datenbank: 138423 · 138423-98-0(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 43 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 (100%)

Sicherheitsdaten

F: 8-10-23
wgk: 3
hs_code: 29339900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen

VerwendenHandle to synthesize an indolecarboxaldehyde resin by coupling to an amino-resin. Amines and derivatives can be immobilized by reductive amination of this aldehyde resin. Mild cleavage with 50% TFA