5-(3-bromopropoxy)-2H-1,3-benzodioxole

• ChemBase ID: 264832
• Molecular Formular: C10H11BrO3
• Molecular Mass: 259.09654
• Monoisotopic Mass: 257.98915621
• SMILES: c12cc(ccc1OCO2)OCCCBr
• Canonical SMILES: BrCCCOc1ccc2c(c1)OCO2
• InChI: InChI=1S/C10H11BrO3/c11-4-1-5-12-8-2-3-9-10(6-8)14-7-13-9/h2-3,6H,1,4-5,7H2
• InChIKey: LZVZRLKAMWQNLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-bromopropoxy)-2H-1,3-benzodioxole
• IUPAC Traditional name: 5-(3-bromopropoxy)-2H-1,3-benzodioxole
• Synonyms: 5-(3-bromopropoxy)-2H-1,3-benzodioxole

Database IDs

• MDL Number: MFCD11164581
• PubChem SID: 164320742
• PubChem CID: 10912216

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.348753
• LogD (pH = 7.4): 2.348753
• Log P: 2.348753
• Molar Refractivity: 55.4803 cm^3
• Polarizability: 21.799139 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60 - 62°C
• Hydrophobicity(logP): 3.16

Product Information

• Purity: 95%