7-bromo-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 264045
• Molecular Formular: C8H6BrNO2
• Molecular Mass: 228.04274
• Monoisotopic Mass: 226.95819044
• SMILES: N1c2c(OCC1=O)cc(cc2)Br
• Canonical SMILES: O=C1COc2c(N1)ccc(c2)Br
• InChI: InChI=1S/C8H6BrNO2/c9-5-1-2-6-7(3-5)12-4-8(11)10-6/h1-3H,4H2,(H,10,11)
• InChIKey: ZAXUQDMKVBOVCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 7-bromo-2,4-dihydro-1,4-benzoxazin-3-one
• Synonyms: 7-bromo-3,4-dihydro-2H-1,4-benzoxazin-3-one; 7-Bromo-2H-benzo[b][1,4]oxazin-3(4H)-one; 7-Bromo-2H-1,4-benzoxazin-3(4H)-one

Database IDs

• CAS Number: 321436-06-0
• MDL Number: MFCD07774199
• PubChem SID: 164319955
• PubChem CID: 14305112

CALCULATED PROPERTIES

• Acid pKa: 11.598447
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5233662
• LogD (pH = 7.4): 1.5233405
• Log P: 1.5233666
• Molar Refractivity: 48.4479 cm^3
• Polarizability: 18.106894 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192 - 194°C
• Hydrophobicity(logP): 1.933

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否

Product Information

• Purity: 95%; 95+%; 97%