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

• ChemBase ID: 67808
• Molecular Formular: C9H7BrO2
• Molecular Mass: 227.05468
• Monoisotopic Mass: 225.96294146
• SMILES: C1CC(=O)c2cc(ccc2O1)Br
• Canonical SMILES: Brc1ccc2c(c1)C(=O)CCO2
• InChI: InChI=1S/C9H7BrO2/c10-6-1-2-9-7(5-6)8(11)3-4-12-9/h1-2,5H,3-4H2
• InChIKey: PFLPVOXSUCCZDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: 6-bromo-2,3-dihydro-1-benzopyran-4-one
• Synonyms: 6-Bromochroman-4-one; 6-Bromo-2,3-dihydro-4H-chromen-4-one; 6-Bromo-4-chromanone; 6-bromo-2,3-dihydro-4H-chromen-4-one

Database IDs

• CAS Number: 49660-57-3
• MDL Number: MFCD00546803
• PubChem SID: 162033543
• PubChem CID: 4197451

CALCULATED PROPERTIES

• Acid pKa: 14.285826
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0803165
• LogD (pH = 7.4): 2.0803163
• Log P: 2.0803165
• Molar Refractivity: 48.6871 cm^3
• Polarizability: 18.729172 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73 - 75°C; 77-83 °C
• Hydrophobicity(logP): 2.622

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302

Product Information

• Purity: 95%; 95+%; 98%
• Empirical Formula (Hill Notation): C9H7BrO2

DETAILS

Sigma Aldrich - 732788

Packaging
250 mg in glass bottle