6-(2-bromoethyl)-2,3-dihydro-1,4-benzodioxine

• ChemBase ID: 249078
• Molecular Formular: C10H11BrO2
• Molecular Mass: 243.09714
• Monoisotopic Mass: 241.99424159
• SMILES: c12c(OCCO1)ccc(c2)CCBr
• Canonical SMILES: BrCCc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C10H11BrO2/c11-4-3-8-1-2-9-10(7-8)13-6-5-12-9/h1-2,7H,3-6H2
• InChIKey: NGJZILDWYSVWOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-bromoethyl)-2,3-dihydro-1,4-benzodioxine
• IUPAC Traditional name: 6-(2-bromoethyl)-2,3-dihydro-1,4-benzodioxine
• Synonyms: 6-(2-bromoethyl)-2,3-dihydro-1,4-benzodioxine

Database IDs

• MDL Number: MFCD17223174
• PubChem SID: 164304988
• PubChem CID: 19088508

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.547777
• LogD (pH = 7.4): 2.547777
• Log P: 2.547777
• Molar Refractivity: 54.6208 cm^3
• Polarizability: 20.977571 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.947

Product Information

• Purity: 95%