CAS 4792-67-0 Ethyl 5-chloroindole-2-carboxylate (HCID 78518)

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Basic information

CAS: 4792-67-0
Standard SMILES: CCOC(=O)c1cc2cc(Cl)ccc2[nH]1
InChIKey: LWKIFKYHCJAIAB-UHFFFAOYSA-N
Molecular formula: C11H10ClNO2
Average molar mass: 223.65 g/mol
Monoisotopic mass: 223.0400063

Names & identifiers

Preferred name: Ethyl 5-chloroindole-2-carboxylate
IUPAC: ethyl 5-chloro-1H-indole-2-carboxylate
English name: Ethyl 5-chloro-2-indolecarboxylate
Molecular formula: C11H10ClNO2
Molecular weight: 223.66

Names & synonyms

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

Show more names

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

Database identifiers

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

Properties

Computed structural properties

XLogP: 3.8
Topological polar surface area: 42.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 15
Formal charge: 0
Complexity: 247

Experimental & physicochemical properties

Kovats Retention Index1938

Physicochemical properties

Melting point: 166 · 166-168 °C (lit.)
Boiling point: 375 · 375.0±22.0 °C(Predicted)
Density: 1.2405 · 1.2405 (rough estimate)
refractive index: 1.55 · 1.5500 (estimate)
storage temp.: Sealed in dry,Room Temperature
form: Powder or Crystals
pka: 14.1 · 14.10±0.30(Predicted)
color: 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

Safety & regulation

GHS classification

GHS Classification · 6 items

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.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (83.3%)；Eye Irrit. 2 (83.3%)

Safety data

wgk: 3
hs_code: 29339900
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
safety_code: 24/25-37-26
Hazard statements

Chemistry & industry

Applications

UsesEthyl 5-chloro-2-indolecarboxylate was used in the synthesis of anti-allergic agents.

Uses5-Chloroindole-2-carboxylic acid ethyl ester is a used in the synthetic preparation of a potent anticonvulsant Ethyl 4-methylamino-5,7-dichloro-2-quinolinecarboxylate.