3-METHYL-2-NITROBENZYL ALCOHOL

The Benzenemethanol,3-methyl-2-nitro-, with the CAS registry number 80866-76-8, is also known as 3-Methyl-2-nitrobenzyl alcohol. It belongs to the product categories of Benzhydrols, Benzyl & Special Alcohols; Alcohols; C₇ to C₈; Oxygen Compounds. Its EINECS number is 279-579-9. This chemical's molecular formula is C₈H₉NO₃ and molecular weight is 167.16. What's more, its systematic name is (3-methyl-2-nitrophenyl)methanol. It should be sealed and stored in a cool, ventilated and dry place. It is irritating to eyes, respiratory system and skin. When using it, you should avoid contact with skin and eyes. 

Physical properties of Benzenemethanol,3-methyl-2-nitro- are: (1)ACD/LogP: 1.23; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.22; (4)ACD/LogD (pH 7.4): 1.22; (5)ACD/BCF (pH 5.5): 5.02; (6)ACD/BCF (pH 7.4): 5.02; (7)ACD/KOC (pH 5.5): 110.47; (8)ACD/KOC (pH 7.4): 110.47; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 55.05 Å²; (13)Index of Refraction: 1.585; (14)Molar Refractivity: 44.07 cm³; (15)Molar Volume: 131.3 cm³; (16)Polarizability: 17.47×10^-24cm³; (17)Surface Tension: 52.6 dyne/cm; (18)Density: 1.272 g/cm³; (19)Flash Point: 130.3 °C; (20)Enthalpy of Vaporization: 56.24 kJ/mol; (21)Boiling Point: 293 °C at 760 mmHg; (22)Vapour Pressure: 0.000806 mmHg at 25°C.

Preparation: this chemical can be prepared by 3-methyl-2-nitro-benzoyl chloride at the ambient temperature. This reaction will need reagent NaBH₄ and solvents dimethylformamide, tetrahydrofuran with the reaction time of 3 hours. The yield is about 61%.

Uses of Benzenemethanol,3-methyl-2-nitro-: it can be used to produce 3-methyl-2-nitro-benzaldehyde. It will need reagent pyridinium chlorochromate and solvent CH₂Cl₂ with the reaction time of 2 hours. The yield is about 89%.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=C(C(=CC=C1)CO)[N+](=O)[O-]
(2)InChI: InChI=1S/C8H9NO3/c1-6-3-2-4-7(5-10)8(6)9(11)12/h2-4,10H,5H2,1H3
(3)InChIKey: NELPTBUSFQMYOB-UHFFFAOYSA-N