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84942-40-5

Basic Information
CAS No.: 84942-40-5
Name: Ethanone,1-(5-chloro-2-hydroxy-3-nitrophenyl)-
Molecular Structure:
Molecular Structure of 84942-40-5 (Ethanone,1-(5-chloro-2-hydroxy-3-nitrophenyl)-)
Formula: C8H6ClNO4
Molecular Weight: 215.59
Synonyms: Acetophenone,5'-chloro-2'-hydroxy-3'-nitro- (7CI);2-Acetyl-4-chloro-6-nitrophenol;5'-Chloro-3'-nitro-2'-hydroxyacetophenone;
EINECS:
Density: 1.505
Melting Point: 132-135 ºC
Boiling Point: 260.7 °C at 760 mmHg
Flash Point: 111.5 °C
Solubility:
Appearance:
Hazard Symbols:
Risk Codes: R36/37/38   
Safety: S26;S36
Transport Information:
PSA: 83.12000
LogP: 2.67960
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Specification

The 2-Acetyl-4-chloro-6-nitrophenol with cas registry number of 84942-40-5 is also known as 5'-Chloro-2'-hydroxy-3'-nitroacetophenone. Both its systematic name and IUPAC name are the same which is called 1-(5-Chloro-2-hydroxy-3-nitrophenyl)ethanone. This chemical belongs to the categories: C7 to C8; Carbonyl Compounds; Ketones.

The physical properties about this chemical are: (1)ACD/LogP: 3.57; (2)# of Rule of 5 Violations: 0 ; (3)#H bond acceptors: 5; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 3; (6)Index of Refraction: 1.609; (7)Molar Refractivity: 49.6 cm3; (8)Molar Volume: 143.1 cm3; (9)Surface Tension: 60.1 dyne/cm; (10)Density: 1.505 g/cm3; (11)Flash Point: 111.5 °C; (12)Enthalpy of Vaporization: 51.85 kJ/mol; (13)Boiling Point: 260.7 °C at 760 mmHg; (14)Vapour Pressure: 0.00742 mmHg at 25°C.

Preparation of 2-Acetyl-4-chloro-6-nitrophenol: this chemical can be prepared by 1-(5-chloro-2-hydroxy-phenyl)-ethanone by using reagent HNO3 (100percent) and solvent acetic acid at ambient temperature. The reaction time is about 2.5 hours. The yield is about 98%.

Uses of 2-Acetyl-4-chloro-6-nitrophenol: it can be used to produce 2-amino-6-ethylphenol-hydrochloride with reagents H2, conc. HCl, catalyst Pd-C (10percent) and solvent H2O at temperature of 50 °C. The reaction time is 6.5 hours with 86% yield.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. Therefore, you'd better wear suitable protective clothing. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: O=[N+]([O-])c1c(O)c(cc(Cl)c1)C(=O)C;
(2)InChI: InChI=1/C8H6ClNO4/c1-4(11)6-2-5(9)3-7(8(6)12)10(13)14/h2-3,12H,1H3;
(3)InChIKey: IUNBIQBAYUBIFD-UHFFFAOYAX