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

• ChemBase ID: 288696
• Molecular Formular: C7H4BrNO2
• Molecular Mass: 214.01616
• Monoisotopic Mass: 212.94254037
• SMILES: O=c1oc2c(Br)cccc2[nH]1
• Canonical SMILES: O=c1oc2c([nH]1)cccc2Br
• InChI: InChI=1S/C7H4BrNO2/c8-4-2-1-3-5-6(4)11-7(10)9-5/h1-3H,(H,9,10)
• InChIKey: LHTQHBZJSVUNBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 7-bromo-3H-1,3-benzoxazol-2-one
• Synonyms: 7-Bromobenzo[d]oxazol-2(3H)-one

Database IDs

• CAS Number: 871367-14-5
• MDL Number: MFCD11111731
• PubChem SID: 180674227
• PubChem CID: 11557558

CALCULATED PROPERTIES

• Acid pKa: 9.413431
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.100329
• LogD (pH = 7.4): 2.0963986
• Log P: 2.1003792
• Molar Refractivity: 43.887 cm^3
• Polarizability: 16.312813 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%