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1074-86-8

Basic Information
CAS No.: 1074-86-8
Name: 1H-indole-4-carbaldehyde
Molecular Structure:
Molecular Structure of 1074-86-8 (1H-indole-4-carbaldehyde)
Formula: C9H7NO
Molecular Weight: 145.158
Synonyms: 4-Formylindole;Indole-4-carbaldehyde;1H-Indole-4-carboxaldehyde;4-Formyl-indole;1H-indole-4-carbaldehyde;
EINECS: 625-162-5
Density: 1.278 g/cm3
Melting Point: 139-143 °C(lit.)
Boiling Point: 339.1 °C at 760 mmHg
Flash Point: 166.8 °C
Solubility: Soluble in ethanol and acetone. Insoluble in water.
Appearance: Straw yellow or brown powder
Hazard Symbols: HarmfulXn,IrritantXi
Risk Codes: 22-36-43
Safety: 26-36/37
Transport Information:
PSA: 32.86000
LogP: 1.98040
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Specification

The Indole-4-carboxaldehyde, with the CAS registry number 1074-86-8, is also known as Indole-4-carboxaldehyde. And the molecular formula of this chemical is C9H7NO. It is a kind of air sensitive chemical, and belongs to the following product categories: Aldehyde; Aldehydes; Blocks; Indoles Oxindoles; Indoles and derivatives; Pharmacetical; Indole; Indoles; Building Blocks; Simple Indoles.

The physical properties of Indole-4-carboxaldehyde are as following: (1)ACD/LogP: 1.56; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 2; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 1; (6)Polar Surface Area: 22 Å2; (7)Index of Refraction: 1.729; (8)Molar Refractivity: 45.28 cm3; (9)Molar Volume: 113.5 cm3; (10)Polarizability: 17.95×10-24cm3; (11)Surface Tension: 59.8 dyne/cm; (12)Density: 1.278 g/cm3; (13)Flash Point: 166.8 °C; (14)Enthalpy of Vaporization: 58.25 kJ/mol; (15)Boiling Point: 339.1 °C at 760 mmHg; (16)Vapour Pressure: 9.42E-05 mmHg at 25°C.

Uses of Indole-4-carboxaldehyde: It can react with ethane-1,2-dithiol to produce 4-(1,3-dithiolan-2-yl)indole. This reaction will need reagent boron trifluoride etherate, and the solvent CH2Cl2. The reaction time is 15 minutes with ambient temperature, and the yield is about 83.1%.

Indole-4-carboxaldehyde can react with ethane-1,2-dithiol to produce 4-(1,3-dithiolan-2-yl)indole

You should be cautious while dealing with this chemical. It irritates eyes, and also harmful if swallowed. What's more, it may cause sensitization by skin contact. Therefore, you had better take the following instructions: Wear suitable protective clothing and gloves, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: c1cc(c2cc[nH]c2c1)C=O
(2)InChI: InChI=1/C9H7NO/c11-6-7-2-1-3-9-8(7)4-5-10-9/h1-6,10H
(3)InChIKey: JFDDFGLNZWNJTK-UHFFFAOYAC