5-chloro-2,3-dihydro-1,2-benzoxazol-3-one

• ChemBase ID: 798430
• Molecular Formular: C7H4ClNO2
• Molecular Mass: 169.56516
• Monoisotopic Mass: 168.99305605
• SMILES: c12o[nH]c(=O)c1cc(cc2)Cl
• Canonical SMILES: Clc1ccc2c(c1)c(=O)[nH]o2
• InChI: InChI=1S/C7H4ClNO2/c8-4-1-2-6-5(3-4)7(10)9-11-6/h1-3H,(H,9,10)
• InChIKey: WIZWHBRFTCYPDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2,3-dihydro-1,2-benzoxazol-3-one
• IUPAC Traditional name: 5-chloro-2H-1,2-benzoxazol-3-one
• Synonyms: 5-chloro-1,2-benzisoxazol-3(2h)-one

Database IDs

• CAS Number: 24603-63-2

CALCULATED PROPERTIES

• Acid pKa: 9.264127
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4873562
• LogD (pH = 7.4): 1.482201
• Log P: 1.4874225
• Molar Refractivity: 39.9077 cm^3
• Polarizability: 15.069512 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%