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202286-27-9

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Basic Information
CAS No.: 202286-27-9
Name: 1-(5-Bromo-4-methyl-1H-pyrrol-3-yl)ethanone
Article Data: 1
Molecular Structure:
Molecular Structure of 202286-27-9 (1-(5-Bromo-4-methyl-1H-pyrrol-3-yl)ethanone)
Formula: C7H8BrNO
Molecular Weight: 202.05
Synonyms: Ethanone, 1-(5-bromo-4-methyl-1H-pyrrol-3-yl)-;
Density: 1.533 g/cm3
Boiling Point: 313.1 °C at 760 mmHg
Flash Point: 143.1 °C
PSA: 32.86000
LogP: 2.28820
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Specification

This product is an organic compound with the formula C7H8BrNO. The systematic name of this chemical is 1-(5-Bromo-4-methyl-1H-pyrrol-3-yl)ethanone. With the CAS registry number 202286-27-9, it is also named as Ethanone, 1-(5-bromo-4-methyl-1H-pyrrol-3-yl)-. In addition, the molecular weight is 202.05. 

Physical properties of 1-(5-Bromo-4-methyl-1H-pyrrol-3-yl)ethanone are: (1)ACD/LogP: 1.57; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.57; (4)ACD/LogD (pH 7.4): 1.57; (5)ACD/BCF (pH 5.5): 9.16; (6)ACD/BCF (pH 7.4): 9.16; (7)ACD/KOC (pH 5.5): 169.92; (8)ACD/KOC (pH 7.4): 169.92; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 32.86 Å2; (13)Index of Refraction: 1.57; (14)Molar Refractivity: 43.22 cm3; (15)Molar Volume: 131.7 cm3; (16)Polarizability: 17.13×10-24cm3; (17)Surface Tension: 44.4 dyne/cm; (18)Density: 1.533 g/cm3; (19)Flash Point: 143.1 °C; (20)Enthalpy of Vaporization: 55.41 kJ/mol; (21)Boiling Point: 313.1 °C at 760 mmHg; (22)Vapour Pressure: 0.000508 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(C)c1cnc(Br)c1C
(2)InChI: InChI=1S/C7H8BrNO/c1-4-6(5(2)10)3-9-7(4)8/h3,9H,1-2H3
(3)InChIKey:CLQIKPUIHJZKTM-UHFFFAOYSA-N