6-bromo-8-chloro-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 240460
• Molecular Formular: C11H10BrClO2
• Molecular Mass: 289.5529
• Monoisotopic Mass: 287.95526924
• SMILES: c12c(OC(CC1=O)(C)C)c(cc(c2)Br)Cl
• Canonical SMILES: Brc1cc(Cl)c2c(c1)C(=O)CC(O2)(C)C
• InChI: InChI=1S/C11H10BrClO2/c1-11(2)5-9(14)7-3-6(12)4-8(13)10(7)15-11/h3-4H,5H2,1-2H3
• InChIKey: RLTCBQVTTCJCJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-8-chloro-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: 6-bromo-8-chloro-2,2-dimethyl-3H-1-benzopyran-4-one
• Synonyms: 6-bromo-8-chloro-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one

Database IDs

• MDL Number: MFCD20395469
• PubChem SID: 164296370
• PubChem CID: 64696638

CALCULATED PROPERTIES

• Acid pKa: 14.745531
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3815129
• LogD (pH = 7.4): 3.3815129
• Log P: 3.3815129
• Molar Refractivity: 62.5489 cm^3
• Polarizability: 24.338472 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48 - 50°C
• Hydrophobicity(logP): 4.387

Product Information

• Purity: 95%