5-chloro-2-oxo-2,3-dihydro-1,3-benzoxazol-7-yl benzoate

• ChemBase ID: 51470
• Molecular Formular: C14H8ClNO4
• Molecular Mass: 289.67062
• Monoisotopic Mass: 289.01418542
• SMILES: c12c([nH]c(=O)o2)cc(cc1OC(=O)c1ccccc1)Cl
• Canonical SMILES: Clc1cc(OC(=O)c2ccccc2)c2c(c1)[nH]c(=O)o2
• InChI: InChI=1S/C14H8ClNO4/c15-9-6-10-12(20-14(18)16-10)11(7-9)19-13(17)8-4-2-1-3-5-8/h1-7H,(H,16,18)
• InChIKey: RPRIJFCOWABWHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-oxo-2,3-dihydro-1,3-benzoxazol-7-yl benzoate
• IUPAC Traditional name: 5-chloro-2-oxo-3H-1,3-benzoxazol-7-yl benzoate
• Synonyms: 5-chloro-2-oxo-2,3-dihydro-1,3-benzoxazol-7-yl benzenecarboxylate; 7-(Benzoyloxy)-5-chloro-2,3-dihydro-2-oxo-1,3-benzoxazole; 5-Chloro-2,3-dihydro-2-oxo-1,3-benzoxazol-7-yl benzoate 95+%; 5-Chloro-2-oxo-2,3-dihydro-1,3-benzoxazol-7-yl-benzenecarboxylate

Database IDs

• MDL Number: MFCD16622768
• PubChem SID: 162056233
• PubChem CID: 49757531

CALCULATED PROPERTIES

• Acid pKa: 9.270552
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5970368
• LogD (pH = 7.4): 3.591586
• Log P: 3.5971067
• Molar Refractivity: 72.8719 cm^3
• Polarizability: 27.407534 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220 °C; 218-220°C

Safety Information

• Storage Warning: Harmful; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%