5-(2-bromoethoxy)-2,3-dihydro-1,4-benzodioxine

• ChemBase ID: 60186
• Molecular Formular: C10H11BrO3
• Molecular Mass: 259.09654
• Monoisotopic Mass: 257.98915621
• SMILES: c1(cccc2c1OCCO2)OCCBr
• Canonical SMILES: BrCCOc1cccc2c1OCCO2
• InChI: InChI=1S/C10H11BrO3/c11-4-5-12-8-2-1-3-9-10(8)14-7-6-13-9/h1-3H,4-7H2
• InChIKey: IHXJWHBJQFUJBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-bromoethoxy)-2,3-dihydro-1,4-benzodioxine
• IUPAC Traditional name: 5-(2-bromoethoxy)-2,3-dihydro-1,4-benzodioxine
• Synonyms: 5-(2-Bromoethoxy)-1,4-benzodioxane 97%; 5-(2-Bromoethoxy)-2,3-dihydro-1,4-benzodioxine

Database IDs

• CAS Number: 1710-62-9
• MDL Number: MFCD00099411
• PubChem SID: 162025927
• PubChem CID: 2735566

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.178692
• LogD (pH = 7.4): 2.178692
• Log P: 2.178692
• Molar Refractivity: 55.8054 cm^3
• Polarizability: 21.804743 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85°C

Safety Information

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

Product Information

• Purity: 95%