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

• ChemBase ID: 67898
• Molecular Formular: C9H7BrO2
• Molecular Mass: 227.05468
• Monoisotopic Mass: 225.96294146
• SMILES: C1CC(=O)c2ccc(cc2O1)Br
• Canonical SMILES: Brc1ccc2c(c1)OCCC2=O
• InChI: InChI=1S/C9H7BrO2/c10-6-1-2-7-8(11)3-4-12-9(7)5-6/h1-2,5H,3-4H2
• InChIKey: DMEAYYYHWLCPCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: 7-bromo-2,3-dihydro-1-benzopyran-4-one
• Synonyms: 7-Bromochroman-4-one; 7-bromo-2,3-dihydro-4H-chromen-4-one; 7-bromo-3,4-dihydro-2H-1-benzopyran-4-one

Database IDs

• CAS Number: 18442-22-3
• MDL Number: MFCD09744055
• PubChem SID: 162033633
• PubChem CID: 22335736

CALCULATED PROPERTIES

• Acid pKa: 14.370454
• 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: 18.729277 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 2.622

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%