6-bromo-4-(2-chloroethyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 248108
• Molecular Formular: C10H9BrClNO2
• Molecular Mass: 290.54096
• Monoisotopic Mass: 288.95051821
• SMILES: N1(c2c(OCC1=O)ccc(c2)Br)CCCl
• Canonical SMILES: ClCCN1C(=O)COc2c1cc(Br)cc2
• InChI: InChI=1S/C10H9BrClNO2/c11-7-1-2-9-8(5-7)13(4-3-12)10(14)6-15-9/h1-2,5H,3-4,6H2
• InChIKey: OZSIZAJKVCSLKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-4-(2-chloroethyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 6-bromo-4-(2-chloroethyl)-2H-1,4-benzoxazin-3-one
• Synonyms: 6-bromo-4-(2-chloroethyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one

Database IDs

• MDL Number: MFCD11206341
• PubChem SID: 164304018
• PubChem CID: 43152998

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0519226
• LogD (pH = 7.4): 2.0519226
• Log P: 2.0519226
• Molar Refractivity: 60.9071 cm^3
• Polarizability: 23.646782 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 119°C
• Hydrophobicity(logP): 2.636

Product Information

• Purity: 95%