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Indole-5-carboxaldehyde

Indole-5-carboxaldehyde structure

CAS No:
1196-69-6
Formula:
C9H7NO
Chemical Name:
Indole-5-carboxaldehyde
Synonyms:
5-FORMYLINDOLE;5-INDOLEALDEHYDE;INDOLE-5-ALDEHYDE;5-Formyl-1H-indole;INDOLE-5-CARBALDEHYDE;Indole-5-Carboxadehyde;INDOLE-5-CARBOXALDEHYDE;1H-indol-5-carbaldehyde;1H-INDOLE-5-CARBALDEHYDE;INDOLE-5-CARBOXYALDEHYDE
Categories:
Organic Chemistry > Aldehydes

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Description

Red Crystalline Powder

Indole-5-carboxaldehyde Basic Attributes

Molecular Weight：

145.16

Exact Mass：

145.052765

EC Number：

1312995-182-4

DSSTox ID：

DTXSID20343325

HScode：

29339900

Characteristics

PSA：

32.9

XLogP3：

1.8

Appearance：

Orange or tan Powder

Density：

1.278±0.06 g/cm3(Predicted)

Melting Point：

100-103 °C(lit.)

Boiling Point：

339.1±15.0 °C(Predicted)

Flash Point：

166.8±27.8 °C

Refractive Index：

1.729

Water Solubility：

Insoluble in water.

Storage Conditions：

Keep Cold

Vapor Pressure：

9.42E-05mmHg at 25°C

Safety Information

Hazard category：

IRRITANT

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

36/37/38

safety instructions：

26-36/37/39

Marks：

Hazard note：

Irritant/Keep Cold

Precautionary statement(s)：

P261-P305 + P351 + P338

Hazard Statements：

H315-H319-H335

GHS Classification：

|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 45 companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Indole-5-carboxaldehyde Use and Manufacturing

Methods of Manufacturing

The reaction was performed in high pressure autoclave of 100 mL capacity manufactured by M/s Amar Industries. Toluene (10 mL), Pd(acac)A mixture of (1H-indol-5-yl)-methanol (3.8 g, 25.8 mmol) and manganese oxide (5 g, 57.5 mmol) in dichloromethane (50 mL) was stirred at room temperature for 60 hours.

Uses

Reactant in preparation of curcumin derivatives as anti-proliferative & anti-inflammatory agents 1 Reactant in preparation of analogs of botulinum neurotoxin serotype A protease inhibitors 2 Reactant in stereoselective synthesis of dibenzylideneacetone derivatives as β-amyloid imaging probes 3 Reactant in synthesis of para-para stilbenophanes by McMurry coupling 4 Reactant in stereoselective synthesis of heteroaromatic (E)-α,β-unsaturated ketones from aldehydes 5 Reactant in structure-based drug design of aurora kinase A inhibitors.

Computed Properties

Molecular Weight:145.16
XLogP3:1.8
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:1
Rotatable Bond Count:1
Exact Mass:145.052763847
Monoisotopic Mass:145.052763847
Topological Polar Surface Area:32.9
Heavy Atom Count:11
Complexity:158
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Material

Manganese oxide (MnO2)

Dimethylformamide

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