4-HYDROXY-3-NITROBENZYL ALCOHOL

The 4-Hydroxy-3-nitrobenzyl alcohol with the CAS number 41833-13-0 is also called Benzenemethanol,4-hydroxy-3-nitro-. Both the systematic name and IUPAC name are 4-(hydroxymethyl)-2-nitrophenol. Its molecular formula is C₇H₇NO₄. The product category is Benzhydrols, Benzyl & Special Alcohols.

The properties of the 4-Hydroxy-3-nitrobenzyl alcohol are: (1)ACD/LogP: 0.53; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.51; (4)ACD/LogD (pH 7.4): 0; (5)ACD/BCF (pH 5.5): 1.43; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 44.67; (8)ACD/KOC (pH 7.4): 13.69; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 64.28 Å²; (13)Index of Refraction: 1.644; (14)Molar Refractivity: 41.13 cm³; (15)Molar Volume: 113.5 cm³; (16)Polarizability: 16.3×10^-24cm³; (17)Surface Tension: 72.5 dyne/cm; (18)Enthalpy of Vaporization: 61.74 kJ/mol; (19)Vapour Pressure: 3.13×10^-5 mmHg at 25°C.

Preparation: This chemical can be prepared by 4-hydroxy-3-nitro-benzaldehyde. This reaction needs reagent NaBH₄ and solvent methanol at temperature of 0 °C. The reaction time is 30 min. The yield is 98%.

Uses: This chemical can react with ethanol to prepare 2-amino-4-ethoxymethyl-phenol. This reaction needs reagent SnCl₂*2H₂O at heating condition. The reaction time is 2.0 hours. The yield is 42%.

While using this chemical, you should be very cautious. This chemical is Harmful by inhalation, in contact with skin and if swallowed. It is not only irritating to skin, but also irritating to eyes and respiratory system. Therefore, you should take the following instructions. Firstly, you should wear suitable protective clothing, gloves and eye/face protection. Then in case of contact with eyes, you should 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-])c1cc(ccc1O)CO
(2)InChI: InChI=1/C7H7NO4/c9-4-5-1-2-7(10)6(3-5)8(11)12/h1-3,9-10H,4H2
(3)InChIKey: IMLGJYRKLCMJPI-UHFFFAOYAB