4-(2H-1,3-benzodioxol-5-yl)benzaldehyde

• ChemBase ID: 41998
• Molecular Formular: C14H10O3
• Molecular Mass: 226.2274
• Monoisotopic Mass: 226.06299418
• SMILES: c12cc(c3ccc(C=O)cc3)ccc1OCO2
• Canonical SMILES: O=Cc1ccc(cc1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C14H10O3/c15-8-10-1-3-11(4-2-10)12-5-6-13-14(7-12)17-9-16-13/h1-8H,9H2
• InChIKey: LPIFQHGQMIRTBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2H-1,3-benzodioxol-5-yl)benzaldehyde
• IUPAC Traditional name: 4-(2H-1,3-benzodioxol-5-yl)benzaldehyde
• Synonyms: 4-(1,3-Benzodioxol-5-yl)benzenecarbaldehyde

Database IDs

• CAS Number: 342889-39-8
• MDL Number: MFCD07782410
• PubChem SID: 162046761
• PubChem CID: 18539318

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.956207
• LogD (pH = 7.4): 2.956207
• Log P: 2.956207
• Molar Refractivity: 63.5451 cm^3
• Polarizability: 25.640074 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104 °C; 102-104°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%