(2-Oxo-1,3-benzoxazol-3(2H)-yl)acetic acid

CAS: 13610-49-6

Ref. 3D-FO122218

Información del producto

• Nombre: (2-Oxo-1,3-benzoxazol-3(2H)-yl)acetic acid
• Sinónimos: 3(2H)-benzoxazoleacetic acid, 2-oxo-, (2(3H)-Benzoxazolone-3-yl)acetic acid, (2-Oxo-Benzooxazol-3-Yl)-Acetic Acid, (2-Oxobenzoxazol-3-yl)acetic acid, 2,3-Dihydro-2-oxo-3H-benzoxazole-3-acetic acid, 2-(2-Oxo-1,3-benzoxazol-3-yl)acetic acid, 2-(2-Oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetic acid, 2-(2-Oxobenzo[d]oxazol-3(2H)-yl)acetic acid, 2-Oxo-3(2H)-benzoxazoleacetic acid, 3(2H)-Benzoxazoleacetic acid, 2-oxo-, 3-(Carboxymethyl)-2(3H)-Benzoxazolone, 3-Benzoxazolineacetic acid, 2-oxo-, Akos Bbs-00001454, Chembrdg-Bb 4003704

Descripción

(2-Oxo-1,3-benzoxazol-3(2H)-yl)acetic acid is a molecule that has been extensively studied by gas phase and experimental methods. The systematic study of this molecule has been performed in two dimensions using the theory of dipole moments. In addition, diffraction experiments have been conducted to investigate the conformation and hydrogen bond structure of this molecule. X-ray studies have demonstrated that the benzoxazolone ring adopts an anti conformation with respect to the oxygen atom. Electron diffraction data has revealed that the electron density is highest at the carbon atom in the 2 position and lowest at the carbon atom in the 3 position. This indicates that there is an electron accepting group on C2 and an electron donating group on C3. Molecular modeling has suggested that this molecule can exist as a zwitterion with a charge distribution of -0.5 on one side and +0.5 on the other side due

• Marca: Biosynth

Propiedades químicas

• Peso molecular: 193.16 g/mol
• Fórmula: C₉H₇NO₄
• Pureza: Min. 95%
• InChI: InChI=1S/C9H7NO4/c11-8(12)5-10-6-3-1-2-4-7(6)14-9(10)13/h1-4H,5H2,(H,11,12)
• Clave InChI: InChIKey=PHIUXGVYFVAGTC-UHFFFAOYSA-N
• SMILES: O=C(O)Cn1c(=O)oc2ccccc21