5-Methoxy-2-methylaniline

The 5-Methoxy-2-methylaniline with the CAS number 50868-72-9 is also called Benzenamine,5-methoxy-2-methyl-. Its molecular formula is C₈H₁₁NO. The EINECS registry number is 256-816-4. The product category is Anilines, Aromatic Amines and Nitro Compounds. This chemical is white to gray to tan crystalline powder.

The properties of the 5-Methoxy-2-methylaniline are: (1)ACD/LogP: 1.38; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.364; (4)ACD/LogD (pH 7.4): 1.378; (5)ACD/BCF (pH 5.5): 6.354; (6)ACD/BCF (pH 7.4): 6.565; (7)ACD/KOC (pH 5.5): 129.527; (8)ACD/KOC (pH 7.4): 133.827; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 35.25 Å²; (13)Index of Refraction: 1.549; (14)Molar Refractivity: 41.992 cm³; (15)Molar Volume: 131.991 cm³; (16)Polarizability: 16.647×10^-24cm³; (17)Surface Tension: 37.866 dyne/cm; (18)Enthalpy of Vaporization: 48.953 kJ/mol; (19)Vapour Pressure: 0.02 mmHg at 25°C.

Preparation: This chemical can be prepared by 1-(5-methoxy-2-methylphenyl)-2,5-dimethyl-1H-pyrrole. This reaction needs reagent NH₂OH*HCl, Et₃N and solvent ethanol at temperature of 80 °C. The reaction time is 16 hours. The yield is 75%.

Uses: This chemical can react with carbonochloridic acid benzyl ester to prepare (5-methoxy-2-methyl-phenyl)-carbamic acid benzyl ester. This reaction needs reagent pyridine and solvent toluene at temperature of 20 °C.  The yield is 90%.

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 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: Cc1ccc(cc1N)OC
(2)InChI: InChI=1/C8H11NO/c1-6-3-4-7(10-2)5-8(6)9/h3-5H,9H2,1-2H3
(3)InChIKey: RPJXLEZOFUNGNZ-UHFFFAOYAL