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

• ChemBase ID: 280268
• Molecular Formular: C9H9BrO2
• Molecular Mass: 229.07056
• Monoisotopic Mass: 227.97859153
• SMILES: c12c(OCCC2O)ccc(c1)Br
• Canonical SMILES: Brc1ccc2c(c1)C(O)CCO2
• InChI: InChI=1S/C9H9BrO2/c10-6-1-2-9-7(5-6)8(11)3-4-12-9/h1-2,5,8,11H,3-4H2
• InChIKey: AUBCSGZQJXSWGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11899784
• PubChem SID: 180665799
• PubChem CID: 43234423

CALCULATED PROPERTIES

• Acid pKa: 14.090029
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7651793
• LogD (pH = 7.4): 1.7651792
• Log P: 1.7651793
• Molar Refractivity: 49.5265 cm^3
• Polarizability: 19.27103 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91 - 93°C
• Hydrophobicity(logP): 1.971

Product Information

• Purity: 95%