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Indole-5-carbonitrile

Indole-5-carbonitrile structure

CAS No:
15861-24-2
Formula:
C9H6N2
Chemical Name:
Indole-5-carbonitrile
Synonyms:
1H-Indole-5-carbonitrile;Indole-5-carbonitrile;5-Cyanoindole;5-Cyano-1H-indole
Categories:
Pharmaceutical Intermediates > Heterocyclic Compound

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Description

Off-White Crystalline Powder

Indole-5-carbonitrile Basic Attributes

Molecular Weight：

142.16

Exact Mass：

142.16

EC Number：

239-986-4

DSSTox ID：

DTXSID40166477

HScode：

29339990

Characteristics

PSA：

39.6

XLogP3：

2.4

Appearance：

white to cream crystal

Density：

1.1777 (rough estimate)

Melting Point：

106-108 °C

Boiling Point：

249.72°C (rough estimate)

Flash Point：

121.9±5.6 °C

Refractive Index：

1.6211 (estimate)

Water Solubility：

soluble in chloroform, hexane and methanol. Insoluble in water.

Storage Conditions：

0-6ºC

Vapor Pressure：

4.51E-05mmHg at 25°C

Safety Information

Packing level：

III

Hazard category：

6.1

Transport codes：

3276

wgk germany：

hazard class code：

R20/21/22

safety instructions：

26-36-22

RTECS Number：

NL5993120

Marks：

Xi,Xn

Stability/Shelf Life：

Stable under normal temperatures and pressures. May discolor on exposure to light.

Precautionary statement(s)：

P261-P305 + P351 + P338

Hazard Statements：

H315-H319-H335

GHS Classification：

|Warning|H302 (20.83%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 49 companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Indole-5-carbonitrile Use and Manufacturing

• ;Reactant for parallel synthesis of dihydroisoquinolines via silver and L-proline co-catalyzed three-component coupling reaction1• ;Reactant for chemoselective and regioselective preparation of benzoyl indoles2• ;Reactant for preparation of novel PPARα/γ dual agonists for potential treatment of metabolic syndrome and IDDM3• ;Reactant for preparation of 4,5-dihydrocyclopenta[c]quinolines by palladium-catalyzed ring-expansion reaction alkynes, using O2 as the oxidant4• ;Reactant for preparation

Computed Properties

Molecular Weight:142.16
XLogP3:2.4
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:1
Exact Mass:142.053098200
Monoisotopic Mass:142.053098200
Topological Polar Surface Area:39.6
Heavy Atom Count:11
Complexity:191
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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CAS No.: 15861-24-2

Grade: Pharmaceutical Grade

Content: 99%

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CAS No.: 15861-24-2

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