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

• ChemBase ID: 262985
• Molecular Formular: C9H6BrClO2
• Molecular Mass: 261.49974
• Monoisotopic Mass: 259.92396911
• SMILES: c12c(c(cc(c2)Br)Cl)OCCC1=O
• Canonical SMILES: Brc1cc(Cl)c2c(c1)C(=O)CCO2
• InChI: InChI=1S/C9H6BrClO2/c10-5-3-6-8(12)1-2-13-9(6)7(11)4-5/h3-4H,1-2H2
• InChIKey: UEJCJIOQDWYWQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11207539
• PubChem SID: 164318895
• PubChem CID: 12831966

CALCULATED PROPERTIES

• Acid pKa: 14.15592
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6843612
• LogD (pH = 7.4): 2.684361
• Log P: 2.6843612
• Molar Refractivity: 53.4919 cm^3
• Polarizability: 20.731178 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.349

Product Information

• Purity: 95%