6-(bromomethyl)-3,4-dihydro-2H-1,5-benzodioxepine

• ChemBase ID: 101058
• Molecular Formular: C10H11BrO2
• Molecular Mass: 243.09714
• Monoisotopic Mass: 241.99424159
• SMILES: c12c(CBr)cccc1OCCCO2
• Canonical SMILES: BrCc1cccc2c1OCCCO2
• InChI: InChI=1S/C10H11BrO2/c11-7-8-3-1-4-9-10(8)13-6-2-5-12-9/h1,3-4H,2,5-7H2
• InChIKey: QDRNTKFXSFDJCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 499770-96-6
• MDL Number: MFCD05664399
• PubChem SID: 162088512
• PubChem CID: 2794992

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3190753
• LogD (pH = 7.4): 2.3190753
• Log P: 2.3190753
• Molar Refractivity: 54.7312 cm^3
• Polarizability: 21.048616 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%