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5,6-DICHLOROINDOLE

5,6-DICHLOROINDOLE structure

CAS No:
121859-57-2
Formula:
C8H5Cl2N
Chemical Name:
5,6-DICHLOROINDOLE
Synonyms:
5,6-Dichloroindole;5,6-dichloro-1H-indole;1H-Indole, 5,6-dichloro-;1H-Indole,5,6-dichloro-;ACMC-20a2i7;SCHEMBL613747;CTK4B2814;DTXSID90440698;ZINC2572506;ANW-54173
Categories:
Organic Chemistry > Heterocyclic Ring

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5,6-DICHLOROINDOLE Basic Attributes

Molecular Weight：

186.04

Exact Mass：

184.979904

DSSTox ID：

DTXSID90440698

HScode：

2933990090

Characteristics

PSA：

15.8

XLogP3：

3.3

Density：

1.479±0.06 g/cm3(Predicted)

Melting Point：

150.0 to 154.0 °C

Boiling Point：

331.3±22.0 °C(Predicted)

Flash Point：

184.3±7.9 °C

Refractive Index：

1.695

Safety Information

Precautionary statement(s)：

P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, P501

Hazard Statements：

H302

GHS Classification：

|Warning|H302 (90.48%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 21 companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

5,6-DICHLOROINDOLE Use and Manufacturing

Preparation 30 Iron filings (133 g, 2.39 mmol) were added to a 60 °C solution of (E)-2-(4, 5- dichloro-2-nitrophenyl)-N, N-dimethylethenamine (37 g, 120 mmol) and acetic acid (500 mL) in ethanol (500 mL), and the resulting solution stirred for 3 h at 90 °C . The reaction mixture was cooled to room temperature and filtered. The filtrate was concentrated, and the residue was diluted with 500 mL of water and extracted with 2x500 mL of ethyl acetate. The combined organic phases were washed with 500 mL of brine, dried over anhydrous sodium sulfate, filtered, and concentrated under vacuum. The residue was purified via column chromatography on silica gel (eluting with ethyl acetate/petroleum ether (1 : 10)) to afford 5, 6-dichloro-lH-indole (6 g, 27percent) as a brown solid. MS: (ESI, m/z): 186[M+H]+.

Computed Properties

Molecular Weight:186.03
XLogP3:3.3
Hydrogen Bond Donor Count:1
Exact Mass:184.9799046
Monoisotopic Mass:184.9799046
Topological Polar Surface Area:15.8
Heavy Atom Count:11
Complexity:151
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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