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

• ChemBase ID: 80618
• Molecular Formular: C11H11BrO3
• Molecular Mass: 271.10724
• Monoisotopic Mass: 269.98915621
• SMILES: O1c2c(ccc(c2)C(=O)CBr)OCCC1
• Canonical SMILES: BrCC(=O)c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C11H11BrO3/c12-7-9(13)8-2-3-10-11(6-8)15-5-1-4-14-10/h2-3,6H,1,4-5,7H2
• InChIKey: YJSZSLGVTLSCRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone
• Synonyms: 2-Bromo-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethan-1-one; 2-bromo-1-(3,4-dihydro-2H-benzo[b][1,4]dioxepin-7-yl)ethanone; 3,4-(Trimethylenedioxy)phenacyl bromide; 7-Bromoacetyl-3,4-dihydro-1,5-benzodioxepin; 7-溴乙酰基-3,4-二氢-1,5-苯并二噁庚

Database IDs

• CAS Number: 35970-34-4
• MDL Number: MFCD00218462
• PubChem SID: 162067738
• PubChem CID: 2776389

CALCULATED PROPERTIES

• Acid pKa: 15.544091
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8268247
• LogD (pH = 7.4): 1.8268247
• Log P: 1.8268247
• Molar Refractivity: 60.0203 cm^3
• Polarizability: 23.012613 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73-75°C; 74-78°C

Safety Information

• Storage Warning: Corrosive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN1759
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 97%