CAS No.80866-75-7,3-METHYL-4-NITROBENZYL ALCOHOL Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	80866-75-7
Name:	3-METHYL-4-NITROBENZYL ALCOHOL
Article Data:	9

Formula:	C₈H₉NO₃
Molecular Weight:	167.164
Synonyms:	3-Methyl-4-nitrobenzyl alcohol;(3-Methyl-4-nitrophenyl)methanol;
EINECS:	279-578-3
Density:	1.272 g/cm³
Melting Point:	57-58 °C(lit.)
Boiling Point:	322.6 °C at 760 mmHg
Flash Point:	145.2 °C
Appearance:	yellow to ochre powder
Safety:	22-24/25
PSA:	66.05000
LogP:	1.91870

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Specification

The Benzenemethanol,3-methyl-4-nitro-, with the CAS registry number 80866-75-7, is also known as 3-Methyl-4-nitrobenzyl alcohol. It belongs to the product categories of Alcohols; C₇ to C₈; Oxygen Compounds. Its EINECS number is 279-578-3. This chemical's molecular formula is C₈H₉NO₃ and molecular weight is 167.16. What's more, its systematic name is (3-methyl-4-nitrophenyl)methanol. It should be sealed and stored in a cool, ventilated and dry place. You must not breathe dust. When using it, you should avoid contact with skin and eyes.

Physical properties of Benzenemethanol,3-methyl-4-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: 145.2 °C; (20)Enthalpy of Vaporization: 59.59 kJ/mol; (21)Boiling Point: 322.6 °C at 760 mmHg; (22)Vapour Pressure: 0.000114 mmHg at 25°C.

Preparation: this chemical can be prepared by 3-methyl-4-nitro-benzoic acid at the temperature of 0 °C. This reaction will need reagent borane-dimethyl sulfide complex and solvent tetrahydrofuran with the reaction time of 18 hours. The yield is about 99%.

Benzenemethanol,3-methyl-4-nitro- can be prepared by 3-methyl-4-nitro-benzoic acid at the temperature of 0 °C

Uses of Benzenemethanol,3-methyl-4-nitro-: it can be used to produce 4-amino-3-methyl-benzyl alcohol at the ambient temperature. It will need reagent H₂ and solvent ethanol with the catalyst Pd/C. The yield is about 97%.

Benzenemethanol,3-methyl-4-nitro- can be used to produce 4-amino-3-methyl-benzyl alcohol at the ambient temperature

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/c1-6-4-7(5-10)2-3-8(6)9(11)12/h2-4,10H,5H2,1H3
(3)InChIKey: KOVQGYQQVNCUBR-UHFFFAOYSA-N