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

• ChemBase ID: 257028
• Molecular Formular: C9H7BrO3
• Molecular Mass: 243.05408
• Monoisotopic Mass: 241.95785608
• SMILES: c12c(cc(cc1Br)C=O)OCCO2
• Canonical SMILES: O=Cc1cc2OCCOc2c(c1)Br
• InChI: InChI=1S/C9H7BrO3/c10-7-3-6(5-11)4-8-9(7)13-2-1-12-8/h3-5H,1-2H2
• InChIKey: HRSYWPMGIIAQIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromo-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde
• IUPAC Traditional name: 8-bromo-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde
• Synonyms: 8-bromo-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde

Database IDs

• CAS Number: 860003-88-9
• MDL Number: MFCD07364381
• PubChem SID: 164312938
• PubChem CID: 16637176

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9676334
• LogD (pH = 7.4): 1.9676334
• Log P: 1.9676334
• Molar Refractivity: 51.2222 cm^3
• Polarizability: 19.498236 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 2.595

Product Information

• Purity: 95%