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

• ChemBase ID: 95521
• Molecular Formular: C9H7FO3
• Molecular Mass: 182.1484832
• Monoisotopic Mass: 182.0379223
• SMILES: O1c2c(cc(cc2COC1)F)C=O
• Canonical SMILES: O=Cc1cc(F)cc2c1OCOC2
• InChI: InChI=1S/C9H7FO3/c10-8-1-6(3-11)9-7(2-8)4-12-5-13-9/h1-3H,4-5H2
• InChIKey: NUQNWDKKRFXBPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-2,4-dihydro-1,3-benzodioxine-8-carbaldehyde
• IUPAC Traditional name: 6-fluoro-2,4-dihydro-1,3-benzodioxine-8-carbaldehyde
• Synonyms: 6-Fluoro-4H-1,3-benzodioxine-8-carboxaldehyde; 6-fluoro-4H-1,3-benzodioxine-8-carbaldehyde

Database IDs

• CAS Number: 306934-87-2
• MDL Number: MFCD02677682
• PubChem SID: 162082170
• PubChem CID: 2779905

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4851316
• LogD (pH = 7.4): 1.4851316
• Log P: 1.4851316
• Molar Refractivity: 43.7292 cm^3
• Polarizability: 16.320692 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116-117°C; 123 - 125°C
• Hydrophobicity(logP): 1.009

Safety Information

• Storage Warning: Irritant/Store under inert gas

Product Information

• Purity: 95%; 97%