6-(4-methoxyphenyl)-2H-1,3-benzodioxole-5-carbaldehyde

• ChemBase ID: 43679
• Molecular Formular: C15H12O4
• Molecular Mass: 256.25338
• Monoisotopic Mass: 256.07355886
• SMILES: c1(cc2c(cc1C=O)OCO2)c1ccc(cc1)OC
• Canonical SMILES: O=Cc1cc2OCOc2cc1c1ccc(cc1)OC
• InChI: InChI=1S/C15H12O4/c1-17-12-4-2-10(3-5-12)13-7-15-14(18-9-19-15)6-11(13)8-16/h2-8H,9H2,1H3
• InChIKey: SNRUWDPXFOWYDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-methoxyphenyl)-2H-1,3-benzodioxole-5-carbaldehyde
• IUPAC Traditional name: 6-(4-methoxyphenyl)-2H-1,3-benzodioxole-5-carbaldehyde
• Synonyms: 6-(4-Methoxyphenyl)-1,3-benzodioxole-5-carbaldehyde; 6-(4-Methoxyphenyl)-1,3-benzodioxole-5-carboxaldehyde

Database IDs

• CAS Number: 875854-00-5
• MDL Number: MFCD08689710
• PubChem SID: 162048442
• PubChem CID: 18526143

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7985358
• LogD (pH = 7.4): 2.7985358
• Log P: 2.7985358
• Molar Refractivity: 70.0083 cm^3
• Polarizability: 28.145334 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 3

PROPERTIES

Physical Property

• Melting Point: 88 - 90 °C; 88-90°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%