ChemicalBook--->CAS DataBase List--->1086378-35-9

1086378-35-9

1086378-35-9 Structure

1086378-35-9 Structure
IdentificationBack Directory
[Name]

Methyl benzo[d]oxazole-7-carboxylate
[CAS]

1086378-35-9
[Synonyms]

methyl benzoxazole-7-carboxylate
Methyl benzo[d]oxazole-7-carboxylate
Methyl 1,3-benzoxazole-7-carboxylate
7-Benzoxazolecarboxylic acid, methyl ester
[Molecular Formula]

C9H7NO3
[MDL Number]

MFCD11042246
[MOL File]

1086378-35-9.mol
[Molecular Weight]

177.16
Chemical PropertiesBack Directory
[Boiling point ]

272.4±13.0 °C(Predicted)
[density ]

1.288±0.06 g/cm3(Predicted)
[storage temp. ]

2-8°C
[pka]

-0.91±0.30(Predicted)
[Appearance]

Off-white to light yellow Solid
Safety DataBack Directory
[Symbol(GHS) ]


GHS07
[Signal word ]

Warning
[Hazard statements ]

H302-H315-H319-H335
[Precautionary statements ]

P261-P280-P312
[HS Code ]

2934999090
Spectrum DetailBack Directory
[Spectrum Detail]

Methyl benzo[d]oxazole-7-carboxylate(1086378-35-9)1HNMR
Hazard InformationBack Directory
[Synthesis]

3-Amino-2-hydroxybenzoic acid methyl ester

35748-34-6

Triethyl orthoformate

122-51-0

Methyl benzo[d]oxazole-7-carboxylate

1086378-35-9

General procedure for the synthesis of methyl benzo[d]oxazole-7-carboxylate from methyl 3-amino-2-hydroxybenzoate and triethyl orthoformate: Methyl 3-amino-2-hydroxybenzoate (1.69 g, 10.13 mmol) was suspended in toluene (2 mL) in a microwave reaction flask. Triethyl orthoformate (1.80 g, 12.15 mmol) and ytterbium trifluoromethanesulfonate (Yb(OTf)3, 0.003 g, 0.005 mmol) were subsequently added. The reaction mixture was microwaved at 100 °C for 1 hour. After completion of the reaction, the solvent was removed by evaporation and the crude product was purified by fast column chromatography (eluent: petroleum ether/ethyl acetate, 4:1, v/v) to afford methyl benzo[d]oxazole-7-carboxylate (1.63 g, 91% yield) as light yellow crystals. The melting point was 116-118 °C (literature value: 9.77 °C).1H NMR (300 MHz, CDCl3) δ 8.21 (s, 1H), 8.04 (dd, J = 7.8, 1.2 Hz, 1H), 7.99 (dd, J = 8.0, 1.2 Hz, 1H), 7.44 (dd, J = 8.0, 7.8 Hz, 1H). 3.76 (s, 3H).13C NMR (75 MHz, CDCl3) δ 180.9, 164.4, 153.4, 141.4, 128.0, 125.6, 124.5, 115.4, 52.6.

[References]

[1] Bioorganic and Medicinal Chemistry, 2015, vol. 23, # 14, p. 3933 - 3937
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