Ethyl-5-chlorindol-2-carboxylat

Ethyl 5-chloroindole-2-carboxylate

HCID 78518CAS 4792-67-0

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Grundinformationen

Standard-SMILES: CCOC(=O)c1cc2cc(Cl)ccc2[nH]1
InChIKey: LWKIFKYHCJAIAB-UHFFFAOYSA-N
Summenformel: C11H10ClNO2
Durchschnittliche Molmasse: 223,65 g/mol
Monoisotopische Masse: 223,0400063

Namen und Bezeichner

Bevorzugter Name: Ethyl 5-chloroindole-2-carboxylate
IUPAC: ethyl 5-chloro-1H-indole-2-carboxylate
Lokaler Name: Ethyl-5-chlorindol-2-carboxylat
Englischer Name: Ethyl 5-chloro-2-indolecarboxylate
Summenformel: C11H10ClNO2
Molmasse: 223.66

Namen und Synonyme

Ethyl 5-chloro-1H-indole-2-carboxylateEthyl 5-chloroindole-2-carboxylateEINECS 225-345-6LWKIFKYHCJAIAB-UHFFFAOYSA-DTXSID90197352NSC 94209RefChem:595749DTXCID00119843225-345-6InChI=1/C11H10ClNO2/c1-2-15-11(14)10-6-7-5-8(12)3-4-9(7)13-10/h3-6,13H,2H2,1H34792-67-0Ethyl 5-chloro-2-indolecarboxylate

Weitere Namen anzeigen

5-Cl-ICA-OEtTIMTEC-BB SBB0033295-CHLORO-2-INDOLECARBOXYLICEthyl-5-chloro Anthranilate5-CHLORO-INDOLE-2-ETHYL FORMATE

5-Chloroindole-2-carboxylic Acid Ethyl EsterMFCD000056101H-Indole-2-carboxylic acid, 5-chloro-, ethyl ester5-chloro-1H-indole-2-carboxylic acid ethyl esterETHYL-5-CHLOROINDOLE-2-CARBOXYLATE2-CARBETHOXY-5-CHLOROINDOLENSC94209SCHEMBL42366

Datenbank-Bezeichner

CAS: 4792-67-0
PubChem CID: 78518
DTXSID: DTXSID90197352
EC Number: 225-345-6
Nikkaji: J262.458C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,8
Polarare Oberfläche (TPSA): 42,1 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 3
Schwere Atome: 15
Formalladung: 0
Komplexität: 247

Experimentelle und physikochemische Eigenschaften

Kovats Retention Index1938

Physikochemische Eigenschaften

Schmelzpunkt: 166 · 166-168 °C (lit.)
Siedepunkt: 375 · 375.0±22.0 °C(Predicted)
Dichte: 1.2405 · 1.2405 (rough estimate)
Brechungsindex: 1.55 · 1.5500 (estimate)
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: Powder or Crystals
pka: 14.1 · 14.10±0.30(Predicted)
Farbe: Yellow to orange to tan or light brown
BRN: 170255 · 170255
InChI: InChI=1S/C11H10ClNO2/c1-2-15-11(14)10-6-7-5-8(12)3-4-9(7)13-10/h3-6,13H,2H2,1H3
InChIKey: LWKIFKYHCJAIAB-UHFFFAOYSA-N
SMILES: N1C2=C(C=C(Cl)C=C2)C=C1C(OCC)=O
CAS Datenbank: 4792 · 4792-67-0(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

This chemical does not meet GHS hazard criteria for 16.7% (1 of 6) of reports.

Warning

H315 (83.3%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (83.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (66.7%): 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.；Reported as not meeting GHS hazard criteria per 1 of 6 reports by companies.；There are 2 notifications provided by 5 of 6 reports by companies with hazard statement code(s).；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.