ChemicalBook--->CAS DataBase List--->15112-41-1

15112-41-1

15112-41-1 Structure

15112-41-1 Structure
IdentificationBack Directory
[Name]

1,3-BENZOXAZOLE-5-CARBOXYLIC ACID
[CAS]

15112-41-1
[Synonyms]

OTAVA-BB 1023215
5-Benzoxazolecarboxylic acid
Benzoxazole-5-carboxylic Acid
1,3-BENZOXAZOLE-5-CARBOXYLIC ACID
Benzo[d]oxazole-5-carboxylic acid
1,3-benzoxazole-5-carboxylic acid、 5-Benzoxazolecarboxylic acid
[Molecular Formula]

C8H5NO3
[MDL Number]

MFCD09954950
[MOL File]

15112-41-1.mol
[Molecular Weight]

163.13
Chemical PropertiesBack Directory
[Melting point ]

241-242℃
[Boiling point ]

350.1±15.0 °C(Predicted)
[density ]

1.455
[storage temp. ]

Sealed in dry,Room Temperature
[form ]

solid
[pka]

3.50±0.30(Predicted)
[Appearance]

Off-white to light yellow Solid
[InChI]

InChI=1S/C8H5NO3/c10-8(11)5-1-2-7-6(3-5)9-4-12-7/h1-4H,(H,10,11)
[InChIKey]

WJBOXEGAWJHKIM-UHFFFAOYSA-N
[SMILES]

O1C2=CC=C(C(O)=O)C=C2N=C1
Safety DataBack Directory
[WGK Germany ]

WGK 3
[HS Code ]

2934999090
[Storage Class]

11 - Combustible Solids
Spectrum DetailBack Directory
[Spectrum Detail]

1,3-BENZOXAZOLE-5-CARBOXYLIC ACID(15112-41-1)1HNMR
Hazard InformationBack Directory
[Synthesis]

Trimethoxymethane

149-73-5

3-Amino-4-hydroxybenzoic acid

1571-72-8

1,3-BENZOXAZOLE-5-CARBOXYLIC ACID

15112-41-1

Synthesis of benzoxazole-5-carboxylic acid: 3-amino-4-hydroxybenzoic acid (500 mg, 3.26 mmol) was mixed with trimethyl orthoformate (5 mL) under argon protection and the reaction was heated at 65°C for 2 hours. After completion of the reaction, the mixture was cooled to room temperature, filtered and washed with hexane. The filtrate was concentrated in vacuum to give a white solid product benzoxazole-5-carboxylic acid (78 mg, 15% yield). The product was characterized by the following data: 1H NMR (500 MHz, CDCl3): δ 8.57 (d, J = 1.5 Hz, 1H), 8.20 (dd, J = 8.4, 1.8 Hz, 1H), 8.20 (s, 1H), 7.67 (d, J = 9.0 Hz, 1H). Mass spectrum (MS): m/z 164 (M + H).

[References]

[1] Bioorganic and Medicinal Chemistry, 2006, vol. 14, # 24, p. 8219 - 8248
[2] Patent: US2005/84506, 2005, A1. Location in patent: Page/Page column 40
[3] Patent: EP1229027, 2002, A1. Location in patent: Page 18
[4] Patent: EP1229028, 2002, A1. Location in patent: Page 18
[5] Patent: EP1229037, 2002, A1. Location in patent: Page 17
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