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Indole-4-carboxaldehyde

Indole-4-carboxaldehyde structure

CAS No:
1074-86-8
Formula:
C9H7NO
Chemical Name:
Indole-4-carboxaldehyde
Synonyms:
1H-Indole-4-carboxaldehyde;Indole-4-carboxaldehyde;4-Formylindole;4-Indolecarbaldehyde;NSC 337264;4-Formyl-1H-indole;1H-Indole-4-carbaldehyde
Categories:
Organic Chemistry > Aldehydes

Description

White to dark brown solid

Indole-4-carbaldehyde is a heteroarenecarbaldehyde that is indole in which the hydrogen at position 4 has been replaced by a formyl group. It has a role as an algal metabolite. It is a member of indoles and a heteroarenecarbaldehyde.

Indole-4-carboxaldehyde Basic Attributes

Molecular Weight：

145.16

Exact Mass：

145.16

EC Number：

1312995-182-4

NSC Number：

337264

DSSTox ID：

DTXSID40318838

HScode：

29333990

Characteristics

PSA：

32.9

XLogP3：

2.2

Appearance：

Straw yellow or brown powder

Density：

1.278±0.06 g/cm3(Predicted)

Melting Point：

141-143 °C

Boiling Point：

339.1±15.0 °C(Predicted)

Flash Point：

166.8±27.8 °C

Refractive Index：

1.729

Water Solubility：

Soluble in ethanol and acetone. 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：

22-36-43

safety instructions：

26-36/37

Marks：

Xn,Xi

Hazard note：

Irritant/Keep Cold

Precautionary statement(s)：

P280-P305 + P351 + P338

Hazard Statements：

H302-H317-H319

GHS Classification：

|Warning|H302 (85.42%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P272, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P333+P313, P337+P313, P362, P363, P403+P233, P405, and P501|Aggregated GHS information provided by 48 companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Indole-4-carboxaldehyde Use and Manufacturing

Usually used as reactant in Biginelli reaction,preparation of antitumor agents,intramolecular Friedel-Crafts acylation,preparation of inhibitors of cell division in E. Coli,synthesis of Hantzsch pyridine-containing Schiff bases.

Computed Properties

Molecular Weight:145.16
XLogP3:2.2
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

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