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

• ChemBase ID: 279209
• Molecular Formular: C9H6BrFO2
• Molecular Mass: 245.0451432
• Monoisotopic Mass: 243.95351965
• SMILES: c12c(c(cc(c2)Br)F)OCCC1=O
• Canonical SMILES: Brc1cc(F)c2c(c1)C(=O)CCO2
• InChI: InChI=1S/C9H6BrFO2/c10-5-3-6-8(12)1-2-13-9(6)7(11)4-5/h3-4H,1-2H2
• InChIKey: HEYFEDDTFOZZFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11207542
• PubChem SID: 164335119
• PubChem CID: 43154981

CALCULATED PROPERTIES

• Acid pKa: 14.0658
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2230184
• LogD (pH = 7.4): 2.2230184
• Log P: 2.2230184
• Molar Refractivity: 48.9035 cm^3
• Polarizability: 18.59201 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.779

Product Information

• Purity: 95%