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

• ChemBase ID: 802945
• Molecular Formular: C10H9BrO2
• Molecular Mass: 241.08126
• Monoisotopic Mass: 239.97859153
• SMILES: C1(COc2ccc(cc2C1)Br)C=O
• Canonical SMILES: Brc1cc2CC(COc2cc1)C=O
• InChI: InChI=1S/C10H9BrO2/c11-9-1-2-10-8(4-9)3-7(5-12)6-13-10/h1-2,4-5,7H,3,6H2
• InChIKey: LDUKONWPCMSCDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 15.611843
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.28882
• LogD (pH = 7.4): 2.28882
• Log P: 2.28882
• Molar Refractivity: 53.2151 cm^3
• Polarizability: 20.553898 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%