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

• ChemBase ID: 18871
• Molecular Formular: C10H10O4
• Molecular Mass: 194.184
• Monoisotopic Mass: 194.0579088
• SMILES: c12c(cc(cc1OC)C=O)OCCO2
• Canonical SMILES: O=Cc1cc(OC)c2c(c1)OCCO2
• InChI: InChI=1S/C10H10O4/c1-12-8-4-7(6-11)5-9-10(8)14-3-2-13-9/h4-6H,2-3H2,1H3
• InChIKey: MCPICTRPQGUUJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde
• IUPAC Traditional name: 8-methoxy-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde
• Synonyms: 8-methoxy-2,3-dihydrobenzo[b][1,4]dioxine-6-carbaldehyde; 8-Methoxy-2,3-dihydro-benzo[1,4]dioxine-6-carbaldehyde; 8-methoxy-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde

Database IDs

• CAS Number: 75889-54-2
• MDL Number: MFCD06342801
• PubChem SID: 160982178
• PubChem CID: 606578

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0412095
• LogD (pH = 7.4): 1.0412095
• Log P: 1.0412095
• Molar Refractivity: 50.0626 cm^3
• Polarizability: 19.095188 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81 - 83°C
• Partition Coefficient: 1.419
• Hydrophobicity(logP): 1.666

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%