6-bromo-2,4-dihydro-1,3-benzodioxine-8-carbaldehyde

• ChemBase ID: 123554
• Molecular Formular: C9H7BrO3
• Molecular Mass: 243.05408
• Monoisotopic Mass: 241.95785608
• SMILES: c1(c2c(cc(c1)Br)COCO2)C=O
• Canonical SMILES: O=Cc1cc(Br)cc2c1OCOC2
• InChI: InChI=1S/C9H7BrO3/c10-8-1-6(3-11)9-7(2-8)4-12-5-13-9/h1-3H,4-5H2
• InChIKey: ABGWMSFGSYCWOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2,4-dihydro-1,3-benzodioxine-8-carbaldehyde
• IUPAC Traditional name: 6-bromo-2,4-dihydro-1,3-benzodioxine-8-carbaldehyde
• Synonyms: 6-bromo-4H-benzo[d][1,3]dioxine-8-carbaldehyde

Database IDs

• PubChem SID: 162217907
• PubChem CID: 20983252

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1111822
• LogD (pH = 7.4): 2.1111822
• Log P: 2.1111822
• Molar Refractivity: 51.1356 cm^3
• Polarizability: 19.499695 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true