3,4-dihydro-2H-1,5-benzodioxepine-6-carbaldehyde

• ChemBase ID: 259263
• Molecular Formular: C10H10O3
• Molecular Mass: 178.1846
• Monoisotopic Mass: 178.06299418
• SMILES: c12c(C=O)cccc1OCCCO2
• Canonical SMILES: O=Cc1cccc2c1OCCCO2
• InChI: InChI=1S/C10H10O3/c11-7-8-3-1-4-9-10(8)13-6-2-5-12-9/h1,3-4,7H,2,5-6H2
• InChIKey: VXDUBVRFTGUJCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydro-2H-1,5-benzodioxepine-6-carbaldehyde
• IUPAC Traditional name: 3,4-dihydro-2H-1,5-benzodioxepine-6-carbaldehyde
• Synonyms: 3,4-dihydro-2H-1,5-benzodioxepine-6-carbaldehyde

Database IDs

• CAS Number: 209256-62-2
• MDL Number: MFCD04972613
• PubChem SID: 164315173
• PubChem CID: 2794989

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2588404
• LogD (pH = 7.4): 1.2588404
• Log P: 1.2588404
• Molar Refractivity: 48.4648 cm^3
• Polarizability: 18.38501 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.875

Product Information

• Purity: 95%