Naphth[2,1-d]oxazole,2-methyl- (20686-65-1)

The 2-Methylnaphth[2,1-d]oxazole, with the CAS registry number 20686-65-1 and EINECS registry number 243-971-8, has the systematic name of 2-methylnaphtho[2,1-d][1,3]oxazole. It is a kind of clear yellow-brown to orange-brown liquid, and belongs to the category of Oxazole & Isoxazole. And the molecular formula of the chemical is C₁₂H₉NO. While dealing with this chemical, you should be cautious not to contact with skin and eyes.

The characteristics of this chemical are as followings: (1)ACD/LogP: 3.05; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.05; (4)ACD/LogD (pH 7.4): 3.05; (5)ACD/BCF (pH 5.5): 123.07; (6)ACD/BCF (pH 7.4): 123.08; (7)ACD/KOC (pH 5.5): 1090.8; (8)ACD/KOC (pH 7.4): 1090.86; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 26.03 Å²; (13)Index of Refraction: 1.687; (14)Molar Refractivity: 57.15 cm³; (15)Molar Volume: 149.9 cm³; (16)Polarizability: 22.65×10^-24cm³; (17)Surface Tension: 50.9 dyne/cm; (18)Density: 1.221 g/cm³; (19)Flash Point: 131.1 °C; (20)Enthalpy of Vaporization: 54.06 kJ/mol; (21)Boiling Point: 321.3 °C at 760 mmHg; (22)Vapour Pressure: 0.000565 mmHg at 25°C.

Uses of 2-Methylnaphth[2,1-d]oxazole: It can react with benzaldehyde to produce 2-styryl-naphtho[2,1-d]oxazole. This reaction will need reagent benzyltriethylammonium chloride and 50% aq. NaOH. The reaction time is 6 hours, and the yield is about 77%.   

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: n1c3c(oc1C)c2ccccc2cc3
(2)InChI: InChI=1/C12H9NO/c1-8-13-11-7-6-9-4-2-3-5-10(9)12(11)14-8/h2-7H,1H3
(3)InChIKey: JKYSRHYQAVELLH-UHFFFAOYAA