3-bromo-1-methoxybutane

• ChemBase ID: 285557
• Molecular Formular: C5H11BrO
• Molecular Mass: 167.04424
• Monoisotopic Mass: 165.99932697
• SMILES: BrC(CCOC)C
• Canonical SMILES: COCCC(Br)C
• InChI: InChI=1S/C5H11BrO/c1-5(6)3-4-7-2/h5H,3-4H2,1-2H3
• InChIKey: RKFOMXBDHZVLJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1-methoxybutane
• IUPAC Traditional name: 3-bromo-1-methoxybutane
• Synonyms: 3-bromo-1-methoxybutane

Database IDs

• MDL Number: MFCD16127772
• PubChem SID: 180671088
• PubChem CID: 23511183

CALCULATED PROPERTIES

• Molar Refractivity: 34.6235 cm^3
• Polarizability: 13.428828 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4510694
• LogD (pH = 7.4): 1.4510694
• Log P: 1.4510694

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.542

Product Information

• Purity: 95%