3-(2-bromopropan-2-yl)-3,5-dihydro-1H-2,4-benzodioxepine

• ChemBase ID: 41756
• Molecular Formular: C12H15BrO2
• Molecular Mass: 271.1503
• Monoisotopic Mass: 270.02554172
• SMILES: C1(OCc2c(CO1)cccc2)C(Br)(C)C
• Canonical SMILES: CC(C1OCc2c(CO1)cccc2)(Br)C
• InChI: InChI=1S/C12H15BrO2/c1-12(2,13)11-14-7-9-5-3-4-6-10(9)8-15-11/h3-6,11H,7-8H2,1-2H3
• InChIKey: YINPGRQOGVQJIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-bromopropan-2-yl)-3,5-dihydro-1H-2,4-benzodioxepine
• IUPAC Traditional name: 3-(2-bromopropan-2-yl)-3,5-dihydro-1H-2,4-benzodioxepine
• Synonyms: 3-(1-Bromo-1-methylethyl)-1,5-dihydro-2,4-benzodioxepine

Database IDs

• MDL Number: MFCD06659562
• PubChem SID: 162046519
• PubChem CID: 2764101

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4262893
• LogD (pH = 7.4): 3.4262893
• Log P: 3.4262893
• Molar Refractivity: 63.3446 cm^3
• Polarizability: 24.707586 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66 - 69 °C; 66-69°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%