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89942-63-2

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Basic Information
CAS No.: 89942-63-2
Name: 1-(3-Hydroxy-4-nitrophenyl)ethanone
Article Data: 6
Molecular Structure:
Molecular Structure of 89942-63-2 (1-(3-Hydroxy-4-nitrophenyl)ethanone)
Formula: C8H7NO4
Molecular Weight: 181.148
Synonyms: Acetophenone, 3'-hydroxy-4'-nitro- (7CI);3-hydroxy-4-nitrophenylethanone;
Density: 1.395 g/cm3
Melting Point: 69-70 °C
Boiling Point: 340.953 °C at 760 mmHg
Flash Point: 153.847 °C
PSA: 83.12000
LogP: 2.02620
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Specification

The 1-(3-Hydroxy-4-nitrophenyl)ethanone, with the CAS registry number 89942-63-2, is also known as 3-Hydroxy-4-nitrophenylethanone. This chemical's molecular formula is C8H7NO4 and molecular weight is 181.15. Its systematic name is called 2-(3-hydroxy-4-nitro-phenyl)acetaldehyde.

Physical properties of 1-(3-Hydroxy-4-nitrophenyl)ethanone: (1)ACD/LogP: 1.36; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.345; (4)ACD/LogD (pH 7.4): 0.761; (5)ACD/BCF (pH 5.5): 6.143; (6)ACD/BCF (pH 7.4): 1.602; (7)ACD/KOC (pH 5.5): 126.3; (8)ACD/KOC (pH 7.4): 32.941; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Index of Refraction: 1.6; (13)Molar Refractivity: 44.416 cm3; (14)Molar Volume: 129.841 cm3; (15)Surface Tension: 61.258 dyne/cm; (16)Density: 1.395 g/cm3; (17)Melting Point: 69-70 °C; (18)Flash Point: 153.847 °C; (19)Enthalpy of Vaporization: 60.77 kJ/mol; (20)Boiling Point: 340.953 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: c1cc(c(cc1CC=O)O)[N+](=O)[O-]
(2)InChI: InChI=1/C8H7NO4/c10-4-3-6-1-2-7(9(12)13)8(11)5-6/h1-2,4-5,11H,3H2
(3)InChIKey: VRRGTTRAERKQLA-UHFFFAOYAZ