ethyl 4,6-dichloro-1H-indole-2-carboxylate

HCID 2736407

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 53995-82-7
Standard SMILES: CCOC(=O)c1cc2c(Cl)cc(Cl)cc2[nH]1
InChIKey: YLAHLUPONQVSOT-UHFFFAOYSA-N
Molecular formula: C11H9Cl2NO2
Average molar mass: 258.1 g/mol
Monoisotopic mass: 257.00103389

Names & identifiers

Preferred name: ethyl 4,6-dichloro-1H-indole-2-carboxylate
IUPAC: ethyl 4,6-dichloro-1H-indole-2-carboxylate
English name: Ethyl 4,6-dichloro-1H-indole-2-carboxylate
Molecular formula: C11H9Cl2NO2
Molecular weight: 258.1

Names & synonyms

ethyl 4,6-dichloro-1H-indole-2-carboxylate53995-82-7DTXSID10371339RefChem:343603DTXCID80322373675-926-7ethyl 4,6-dichloroindole-2-carboxylate1H-Indole-2-carboxylic acid, 4,6-dichloro-, ethyl esterMFCD008006544,6-dichloro-1h-indole-2-carboxylic acid ethyl esterETHYL4,6-DICHLORO-1H-INDOLE-2-CARBOXYLATE4,6-dichloroindole-2-carboxylic acid ethyl ester

Show more names

Ethyl4,6-dichloro-1H-indoleETHYL,4,6-DICLOROINDOLE-2-CARBOXYLATEEthyl 4,6-dichloro-1H-indol-2-carboxylateethyl pyruvate-3,5-di-chlorophenylhydrazoneEthyl 4,6-dichloro-1H-indole-2-carboxylate 97%

4,6-dichloro-1hSCHEMBL1093057SCHEMBL306951882-carboethoxy-4,6-dichloroindoleYLAHLUPONQVSOT-UHFFFAOYSA-NSTK893304AKOS001476262AB07295

Database identifiers

CAS: 53995-82-7
PubChem CID: 2736407
DTXSID: DTXSID10371339
EC Number: 675-926-7

Properties

Computed structural properties

XLogP: 3.9
Topological polar surface area: 42.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 16
Formal charge: 0
Complexity: 275

Physicochemical properties

Melting point: 171 · 171-172
Boiling point: 405 · 405.0±40.0 °C(Predicted)
Density: 1.432 · 1.432±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C, protect from light
pka: 13.21 · 13.21±0.30(Predicted)
Appearance: White to off-white Solid
CAS DataBase Reference: 53995 · 53995-82-7(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 335 · H335-H315-H319
Precautionary statements: 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Hazard Codes: Xi
Hazard Note: Irritant
HS Code: 2933998090 · 2933998090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (50%)

Safety data

hs_code: 2933998090
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
Hazard statements: H335-H315-H319
Precautionary statements: P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362