5-bromo-7-chloro-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 244252
• Molecular Formular: C7H3BrClNO2
• Molecular Mass: 248.46122
• Monoisotopic Mass: 246.90356802
• SMILES: c12c([nH]c(=O)o1)cc(cc2Cl)Br
• Canonical SMILES: Clc1cc(Br)cc2c1oc(=O)[nH]2
• InChI: InChI=1S/C7H3BrClNO2/c8-3-1-4(9)6-5(2-3)10-7(11)12-6/h1-2H,(H,10,11)
• InChIKey: PXVJXLQVOGNYMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-7-chloro-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 5-bromo-7-chloro-3H-1,3-benzoxazol-2-one
• Synonyms: 5-bromo-7-chloro-2,3-dihydro-1,3-benzoxazol-2-one

Database IDs

• MDL Number: MFCD16468639
• PubChem SID: 164300162
• PubChem CID: 62369210

CALCULATED PROPERTIES

• Acid pKa: 9.327612
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7043626
• LogD (pH = 7.4): 2.699579
• Log P: 2.704424
• Molar Refractivity: 48.6918 cm^3
• Polarizability: 18.32755 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 2.734

Product Information

• Purity: 95%