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5029-61-8

Basic Information
CAS No.: 5029-61-8
Name: 2-BROMO-4'-HYDROXY-3'-NITROACETOPHENONE
Article Data: 4
Molecular Structure:
Molecular Structure of 5029-61-8 (2-BROMO-4'-HYDROXY-3'-NITROACETOPHENONE)
Formula: C8H6BrNO4
Molecular Weight: 260.044
Synonyms: Acetophenone,2-bromo-4'-hydroxy-3'-nitro- (7CI,8CI);2-Bromo-1-(4-hydroxy-3-nitrophenyl)ethanone;2-Bromo-4'-hydroxy-3'-nitroacetophenone;α-Bromo-4-hydroxy-3-nitroacetophenone;
Density: 1.8 g/cm3
Melting Point: 93℃
Boiling Point: 331.6 °C at 760 mmHg
Flash Point: 154.4 °C
Risk Codes: 36
Safety: 26
PSA: 83.12000
LogP: 2.40120
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Specification

The Ethanone,2-bromo-1-(4-hydroxy-3-nitrophenyl)-, with the CAS registry number 5029-61-8, is also known as 2-Bromo-4'-hydroxy-3'-nitroacetophenone. This chemical's molecular formula is C8H6BrNO4 and molecular weight is 260.04. What's more, its systematic name is 2-bromo-1-(4-hydroxy-3-nitrophenyl)ethanone.

Physical properties of Ethanone,2-bromo-1-(4-hydroxy-3-nitrophenyl)- are: (1)ACD/LogP: 2.27; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.47; (4)ACD/LogD (pH 7.4): -0.24; (5)ACD/BCF (pH 5.5): 4.98; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 65.1; (8)ACD/KOC (pH 7.4): 1.26; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 72.12 Å2; (13)Index of Refraction: 1.646; (14)Molar Refractivity: 52.43 cm3; (15)Molar Volume: 144.4 cm3; (16)Polarizability: 20.78×10-24cm3; (17)Surface Tension: 68.2 dyne/cm; (18)Density: 1.8 g/cm3; (19)Flash Point: 154.4 °C; (20)Enthalpy of Vaporization: 59.71 kJ/mol; (21)Boiling Point: 331.6 °C at 760 mmHg; (22)Vapour Pressure: 7.99E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=[N+]([O-])c1cc(ccc1O)C(=O)CBr
(2)InChI: InChI=1S/C8H6BrNO4/c9-4-8(12)5-1-2-7(11)6(3-5)10(13)14/h1-3,11H,4H2
(3)InChIKey: ADFUHIYILOQDHG-UHFFFAOYSA-N