9-bromo-3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde

• ChemBase ID: 257029
• Molecular Formular: C10H9BrO3
• Molecular Mass: 257.08066
• Monoisotopic Mass: 255.97350615
• SMILES: c12c(cc(cc1Br)C=O)OCCCO2
• Canonical SMILES: O=Cc1cc2OCCCOc2c(c1)Br
• InChI: InChI=1S/C10H9BrO3/c11-8-4-7(6-12)5-9-10(8)14-3-1-2-13-9/h4-6H,1-3H2
• InChIKey: JSTNBWSNINMCAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-bromo-3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde
• IUPAC Traditional name: 9-bromo-3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde
• Synonyms: 9-bromo-3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde

Database IDs

• MDL Number: MFCD11182039
• PubChem SID: 164312939
• PubChem CID: 43143680

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0275931
• LogD (pH = 7.4): 2.0275931
• Log P: 2.0275931
• Molar Refractivity: 56.0876 cm^3
• Polarizability: 21.300522 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73 - 75°C
• Hydrophobicity(logP): 2.754

Product Information

• Purity: 95%