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4-Hydroxy-3-nitrobenzyl alcohol

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Name

4-Hydroxy-3-nitrobenzyl alcohol

EINECS N/A
CAS No. 41833-13-0 Density 1.489g/cm3
PSA 86.28000 LogP 1.31590
Solubility N/A Melting Point 94-98 °C
Formula C7H7NO4 Boiling Point 341.3 °C at 760 mmHg
Molecular Weight 169.137 Flash Point 156.6 °C
Transport Information N/A Appearance bright yellow to light brown powder
Safety 36/37/39-26 Risk Codes 36/37/38-20/21/22
Molecular Structure Molecular Structure of 41833-13-0 (4-HYDROXY-3-NITROBENZYL ALCOHOL) Hazard Symbols HarmfulXn,IrritantXi
Synonyms

2-Nitro-4-hydroxymethylphenol;4-Hydroxy-3-nitrobenzyl alcohol;4-Hydroxymethyl-2-nitrophenol;

Article Data 28

4-Hydroxy-3-nitrobenzyl alcohol Specification

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

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