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| CAS No.: | 20686-65-1 |
|---|---|
| Name: | 2-METHYLNAPHTHO(2,1-D)OXAZOLE |
| Article Data: | 8 |
| Molecular Structure: | |
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| Formula: | C12H9NO |
| Molecular Weight: | 183.21 |
| Synonyms: | 2-Methylnaphtho[2,1-d]oxazole;Naphth(2,1-d)oxazole, 2-methyl-; |
| EINECS: | 243-971-8 |
| Density: | 1.221 g/cm3 |
| Melting Point: | 37 °C |
| Boiling Point: | 321.3 °C at 760 mmHg |
| Flash Point: | 131.1 °C |
| Appearance: | clear yellow-brown to orange-brown liquid |
| Safety: | 24/25 |
| PSA: | 26.03000 |
| LogP: | 3.28940 |
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Specification
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