7-bromo-8-(chloromethyl)-3,4-dihydro-2H-1,5-benzodioxepine

• ChemBase ID: 247539
• Molecular Formular: C10H10BrClO2
• Molecular Mass: 277.5422
• Monoisotopic Mass: 275.95526924
• SMILES: c1c2c(cc(c1Br)CCl)OCCCO2
• Canonical SMILES: ClCc1cc2OCCCOc2cc1Br
• InChI: InChI=1S/C10H10BrClO2/c11-8-5-10-9(4-7(8)6-12)13-2-1-3-14-10/h4-5H,1-3,6H2
• InChIKey: ONPBBZOESDHYSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-8-(chloromethyl)-3,4-dihydro-2H-1,5-benzodioxepine
• IUPAC Traditional name: 7-bromo-8-(chloromethyl)-3,4-dihydro-2H-1,5-benzodioxepine
• Synonyms: 7-bromo-8-(chloromethyl)-3,4-dihydro-2H-1,5-benzodioxepine

Database IDs

• MDL Number: MFCD06496438
• PubChem SID: 164303449
• PubChem CID: 4736918

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9023328
• LogD (pH = 7.4): 2.9023328
• Log P: 2.9023328
• Molar Refractivity: 59.3705 cm^3
• Polarizability: 23.063906 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 77°C
• Hydrophobicity(logP): 3.721

Product Information

• Purity: 95%