51-28-5

The IUPAC name of this chemical is 2,4-Dinitrophenol. With the CAS registry number 51-28-5 and EINECS registry number 200-087-7, it is also named as Phenol,2,4-dinitro-. In addition, the molecular formula is C₆H₄N₂O₅ and the molecular weight is 184.11. It is a kind of yellow crystalline solid that has a sweet, musty odor and belongs to the classes of Intermediates of Dyes and Pigments; Aromatic Phenols; Organics; Phenoles and thiophenoles; Analytical Chemistry; Indicator (pH); pH Indicators; Dye Intermediate; Alpha Sort; D; DAlphabetic; DID - DINPesticides; Metabolites; Others; Pesticides; Volatiles/ Semivolatiles. What's more, it sublimes when carefully heated and is volatile with steam. It should be sealed in a cool place and should avoid the light.

Physical properties about this chemical are: (1)ACD/LogP: 1.72; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.251; (4)ACD/LogD (pH 7.4): ; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 7.011; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 7; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 111.87 Å²; (13)Index of Refraction: 1.661; (14)Molar Refractivity: 41.225 cm³; (15)Molar Volume: 111.547 cm³; (16)Polarizability: 16.343 ×10^-24cm³; (17)Surface Tension: 79.667 dyne/cm; (18)Density: 1.651 g/cm³; (19)Flash Point: 142.78 °C; (20)Enthalpy of Vaporization: 57.512 kJ/mol; (21)Boiling Point: 312.097 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

Preparation of 2,4-Dinitrophenol: it can be prepared by 2,4-dinitrochlorobenzene. At first, add water into the pot, stir and heat it to 60 °C, then add the melting 2,4-dinitrochlorobenzene and continue to heat up to 90 °C. When add in sodium hydroxide solution, you should control the temperature no more than 102-104 °C and insulation for 30 minutes. Then go through the operation of cooling and filtering to get the products.

Uses of 2,4-Dinitrophenol: it is mainly used to produce heterogeneous and sulfide dyestuff, such as vulcanization black BN; BRN, etc. Also it can be used as acid base indicator and used to test potassium, ammonium and magnesium, etc. In addition, it can be used to get 2-bromo-4,6-dinitro-phenol. This reaction will need reagents Br₂ and conc.H₂SO₄. The reaction time is 3.5 hours at reaction temperature of 100 °C. The yield is about 78%.

When you are using this chemical, please be cautious about it as the following:
This chemical is very toxic to aquatic organisms and toxic by inhalation, in contact with skin and if swallowed. And it has danger of very serious irreversible and cumulative effects. In addition, it is highly flammable and harmful to aquatic organisms, may cause long-term adverse effects in the aquatic environment. During using it, wear suitable protective clothing and gloves and avoid release to the environment. If contact it with skin, wash immediately with plenty of soap-suds. Keep container tightly closed and keep away from sources of ignition. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.). What's more, it is refer to special instructions/safety data sheets.

You can still convert the following datas into molecular structure:
(1)SMILES: c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])O
(2)InChI: InChI=1/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H
(3)InChIKey: UFBJCMHMOXMLKC-UHFFFAOYAV

The toxicity data is as follows: