1-(8-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethan-1-one

• ChemBase ID: 79954
• Molecular Formular: C11H11BrO3
• Molecular Mass: 271.10724
• Monoisotopic Mass: 269.98915621
• SMILES: O1c2c(cc(c(c2)C(=O)C)Br)OCCC1
• Canonical SMILES: CC(=O)c1cc2OCCCOc2cc1Br
• InChI: InChI=1S/C11H11BrO3/c1-7(13)8-5-10-11(6-9(8)12)15-4-2-3-14-10/h5-6H,2-4H2,1H3
• InChIKey: UUHAIZGEDARWJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(8-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethan-1-one
• IUPAC Traditional name: 1-(8-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone
• Synonyms: 1-(8-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethan-1-one; 7-Acetyl-8-bromo-3,4-dihydro-2H-1,5-benzodioxepine; 7-乙酰基-8-溴-3,4-二氢-2H-1,5-苯并二塞平

Database IDs

• CAS Number: 175136-35-3
• MDL Number: MFCD00218807
• PubChem SID: 162044717
• PubChem CID: 2775656

CALCULATED PROPERTIES

• Acid pKa: 15.7374
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8727382
• LogD (pH = 7.4): 1.8727382
• Log P: 1.8727382
• Molar Refractivity: 59.9064 cm^3
• Polarizability: 23.102549 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否