1-bromo-4-methoxybutane

• ChemBase ID: 70773
• Molecular Formular: C5H11BrO
• Molecular Mass: 167.04424
• Monoisotopic Mass: 165.99932697
• SMILES: C(CCCOC)Br
• Canonical SMILES: COCCCCBr
• InChI: InChI=1S/C5H11BrO/c1-7-5-3-2-4-6/h2-5H2,1H3
• InChIKey: ALOQTNHQNMYBDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-methoxybutane
• IUPAC Traditional name: 1-bromo-4-methoxybutane
• Synonyms: 1-Bromo-4-methoxybutane

Database IDs

• CAS Number: 4457-67-4
• MDL Number: MFCD00037102
• PubChem SID: 162036483
• PubChem CID: 521168

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.551857
• LogD (pH = 7.4): 1.551857
• Log P: 1.551857
• Molar Refractivity: 34.8493 cm^3
• Polarizability: 13.4272585 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%