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460053-62-7

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Basic Information
CAS No.: 460053-62-7
Name: Ethanone, 1-(1H-pyrrolo[3,2-b]pyridin-3-yl)- (9CI)
Molecular Structure:
Molecular Structure of 460053-62-7 (Ethanone, 1-(1H-pyrrolo[3,2-b]pyridin-3-yl)- (9CI))
Formula: C9H8N2O
Molecular Weight: 160.17262
Synonyms: 3-Acetyl-1H-pyrrolo[3, 2-b]pyridine;
Density: 1.265 g/cm3
Boiling Point: 351.219 °C at 760 mmHg
Flash Point: 170.219 °C
Appearance: powder
PSA: 45.75000
LogP: 1.76550
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Specification

The Ethanone, 1-(1H-pyrrolo[3, 2-b]pyridin-3-yl)-, with the CAS registry number of 460053-62-7, is also known as 3-Acetyl-1H-pyrrolo[3, 2-b]pyridine. It belongs to the product category of Acetylgroup. This chemical's molecular formula is C9H8N2O and molecular weight is 160.17262. What's more, its systematic name is called 1-(1H-Pyrrolo[4, 5-b]pyridin-3-yl)ethanone.

Physical properties about Ethanone, 1-(1H-pyrrolo[3, 2-b]pyridin-3-yl)- are: (1)ACD/LogP: 0.50; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 2; (6)ACD/BCF (pH 7.4): 2; (7)ACD/KOC (pH 5.5): 48; (8)ACD/KOC (pH 7.4): 57; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 45.75 Å2; (13)Index of Refraction: 1.658; (14)Molar Refractivity: 46.648 cm3; (15)Molar Volume: 126.626 cm3; (16)Surface Tension: 58.397 dyne/cm; (17)Density: 1.265 g/cm3; (18)Flash Point: 170.219 °C; (19)Enthalpy of Vaporization: 59.59 kJ/mol; (20)Boiling Point: 351.219 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: CC(=O)c1c[nH]c2c1nccc2
(2) InChI: InChI=1/C9H8N2O/c1-6(12)7-5-11-8-3-2-4-10-9(7)8/h2-5,11H,1H3
(3) InChIKey: YDIDFHMKZOAPOL-UHFFFAOYAE