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

• ChemBase ID: 238711
• Molecular Formular: C9H6BrNO4
• Molecular Mass: 272.05224
• Monoisotopic Mass: 270.94801968
• SMILES: c1([N+](=O)[O-])c2c(C(=O)CCO2)cc(c1)Br
• Canonical SMILES: Brc1cc([N+](=O)[O-])c2c(c1)C(=O)CCO2
• InChI: InChI=1S/C9H6BrNO4/c10-5-3-6-8(12)1-2-15-9(6)7(4-5)11(13)14/h3-4H,1-2H2
• InChIKey: PSFMGAPKAQACDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21359713
• PubChem SID: 164294621
• PubChem CID: 71756221

CALCULATED PROPERTIES

• Acid pKa: 13.931339
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0203006
• LogD (pH = 7.4): 2.0203006
• Log P: 2.0203006
• Molar Refractivity: 56.0118 cm^3
• Polarizability: 20.840857 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 2.491

Product Information

• Purity: 95%