4-Nitrobenzeneethanol

The Benzeneethanol,4-nitro- with CAS registry number of 100-27-6 is also known as 4-Nitrobenzeneethanol. The IUPAC name is 2-(4-Nitrophenyl)ethanol. It belongs to product categories of Aromatic Alcohols and Diols. Its EINECS registry number is 202-835-8. In addition, the formula is C₈H₉NO₃ and the molecular weight is 167.16. This chemical is a yellow to orange crystalline powder that may cause damage to health and may cause inflammation to the skin or other mucous membranes. It can be used as intermediate in organic synthesis.

Physical properties about Benzeneethanol,4-nitro- are: (1)ACD/LogP: 1.09; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.09; (4)ACD/LogD (pH 7.4): 1.09; (5)ACD/BCF (pH 5.5): 3.96; (6)ACD/BCF (pH 7.4): 3.96; (7)ACD/KOC (pH 5.5): 93.21; (8)ACD/KOC (pH 7.4): 93.21; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Index of Refraction: 1.581; (13)Molar Refractivity: 43.88 cm³; (14)Molar Volume: 131.5 cm³; (15)Surface Tension: 53.6 dyne/cm; (16)Density: 1.27 g/cm³; (17)Flash Point: 144.5 °C; (18)Enthalpy of Vaporization: 57.23 kJ/mol; (19)Boiling Point: 301.8 °C at 760 mmHg; (20)Vapour Pressure: 0.000455 mmHg at 25 °C.

Preparation of Benzeneethanol,4-nitro-: it is prepared by reaction of b-(4-nitrophenyl)ethylnitrat. The reaction needs solvents 30percent aq. HNO₃, urea with other condition of heating for 5 hours. The yield is about 97 %.

Uses of Benzeneethanol,4-nitro: it is used to produce acetic acid-(4-nitro-phenethyl ester) by reaction with acetic acid anhydride. The reaction occurs with reagents DMAP, pyridine and solvent CH₂Cl₂. The yield is about 97 %.

When you are using this chemical, please be cautious about it. As a chemical, it is irritating to eyes, respiratory system and skin. Besides, it is harmful if swallowed. However, there is limited evidence of a carcinogenic effect. During using it, wear suitable protective clothing. Do not breathe dust and avoid contact with skin and eyes. 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. Canonical SMILES: C1=CC(=CC=C1CCO)[N+](=O)[O-]
2. InChI: InChI=1S/C8H9NO3/c10-6-5-7-1-3-8(4-2-7)9(11)12/h1-4,10H,5-6H2
3. InChIKey: IKMXRUOZUUKSON-UHFFFAOYSA-N