2-chloro-1-(3-phenyl-3,4-dihydro-2H-1,4-benzoxazin-4-yl)ethan-1-one

• ChemBase ID: 246807
• Molecular Formular: C16H14ClNO2
• Molecular Mass: 287.74086
• Monoisotopic Mass: 287.07130637
• SMILES: N1(C(COc2c1cccc2)c1ccccc1)C(=O)CCl
• Canonical SMILES: ClCC(=O)N1C(COc2c1cccc2)c1ccccc1
• InChI: InChI=1S/C16H14ClNO2/c17-10-16(19)18-13-8-4-5-9-15(13)20-11-14(18)12-6-2-1-3-7-12/h1-9,14H,10-11H2
• InChIKey: KLWBVYWJBXUVGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(3-phenyl-3,4-dihydro-2H-1,4-benzoxazin-4-yl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
• Synonyms: 4-(chloroacetyl)-3-phenyl-3,4-dihydro-2H-1,4-benzoxazine

Database IDs

• CAS Number: 22178-50-3
• MDL Number: MFCD02083121
• PubChem SID: 164302717
• PubChem CID: 3747702

CALCULATED PROPERTIES

• Acid pKa: 16.67252
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.06741
• LogD (pH = 7.4): 3.06741
• Log P: 3.06741
• Molar Refractivity: 77.5671 cm^3
• Polarizability: 30.249146 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.527

Product Information

• Purity: 95%