6-bromo-4-phenyl-3,4-dihydro-2H-1-benzopyran-2-one

• ChemBase ID: 311872
• Molecular Formular: C15H11BrO2
• Molecular Mass: 303.15064
• Monoisotopic Mass: 301.99424159
• SMILES: c12C(CC(=O)Oc1ccc(c2)Br)c1ccccc1
• Canonical SMILES: O=C1Oc2ccc(cc2C(C1)c1ccccc1)Br
• InChI: InChI=1S/C15H11BrO2/c16-11-6-7-14-13(8-11)12(9-15(17)18-14)10-4-2-1-3-5-10/h1-8,12H,9H2
• InChIKey: KFKFQGCDFMGUCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-4-phenyl-3,4-dihydro-2H-1-benzopyran-2-one
• IUPAC Traditional name: 6-bromo-4-phenyl-3,4-dihydro-1-benzopyran-2-one
• Synonyms: 6-bromo-4-phenylchroman-2-one

Database IDs

• CAS Number: 156755-23-6
• MDL Number: MFCD03686976

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.075745
• LogD (pH = 7.4): 4.075745
• Log P: 4.075745
• Molar Refractivity: 72.7217 cm^3
• Polarizability: 28.186977 Å^3
• Polar Surface Area: 26.3 Å^2