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Basic Information
CAS No.: 83393-47-9
Name: Ethanone, 2-chloro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)- (9CI)
Article Data: 7
Molecular Structure:
Molecular Structure of 83393-47-9 (Ethanone, 2-chloro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)- (9CI))
Formula: C9H7ClN2O
Molecular Weight: 194.62
Synonyms: 2-Chlor-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone;
Density: 1.41 g/cm3
PSA: 45.75000
LogP: 1.98440
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Specification

The CAS registry number of Ethanone, 2-chloro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)- is 83393-47-9. The systematic name is 2-chloro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone. In addition, the molecular formula is C9H7ClN2O and the molecular weight is 194.62. What's more, it belongs to the class of Acetylhalide and should be stored in a cool and dry place.

Physical properties about this chemical are: (1)ACD/LogP: 1.28 ; (2)ACD/LogD (pH 5.5): 2; (3)ACD/LogD (pH 7.4): 2; (4)ACD/BCF (pH 5.5): 17; (5)ACD/BCF (pH 7.4): 17; (6)ACD/KOC (pH 5.5): 259; (7)ACD/KOC (pH 7.4): 260; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 45.75 Å2; (12)Index of Refraction: 1.669; (13)Molar Refractivity: 51.497 cm3; (14)Molar Volume: 138.01 cm3; (15)Polarizability: 20.415 ×10-24cm3; (16)Surface Tension: 62.782 dyne/cm; (17)Density: 1.41 g/cm3.

Preparation of Ethanone, 2-chloro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)-: it can be prepared by 1H-pyrrolo[2,3-b]pyridine and chloroacetyl chloride. This reaction will need reagent AlCl3 and solvent CS2. The reaction time is 2 hours at reaction temperature of 50 °C. The yield is about 81%.

Ethanone, 2-chloro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)- can be prepared by 1H-pyrrolo[2,3-b]pyridine and chloroacetyl chloride

Uses of Ethanone, 2-chloro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)-: it can be used to get 3-(2-chloroethyl)-7-azaindole. This reaction will need reagents AlCl3 and LiAlH4, and solvent 1,2-dimethoxy-ethane. The reaction time is 40 minutes with ambient temperature. The yield is about 92%.

Ethanone, 2-chloro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)- can be used to get 3-(2-chloroethyl)-7-azaindole

You can still convert the following datas into molecular structure:
(1)SMILES: ClCC(=O)c2cnc1ncccc12
(2)InChI: InChI=1/C9H7ClN2O/c10-4-8(13)7-5-12-9-6(7)2-1-3-11-9/h1-3,5H,4H2,(H,11,12)
(3)InChIKey: RGALXXOVJMEHOD-UHFFFAOYAV