1-bromo-2-ethoxybutane

• ChemBase ID: 71661
• Molecular Formular: C6H13BrO
• Molecular Mass: 181.07082
• Monoisotopic Mass: 180.01497704
• SMILES: BrCC(OCC)CC
• Canonical SMILES: CCOC(CBr)CC
• InChI: InChI=1S/C6H13BrO/c1-3-6(5-7)8-4-2/h6H,3-5H2,1-2H3
• InChIKey: SKTHYBQPQQMKSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2-ethoxybutane
• IUPAC Traditional name: 1-bromo-2-ethoxybutane
• Synonyms: 1-(Bromomethyl)propyl ethyl ether

Database IDs

• PubChem SID: 162103945
• PubChem CID: 13704128

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2704399
• LogD (pH = 7.4): 2.2704399
• Log P: 2.2704399
• Molar Refractivity: 39.0307 cm^3
• Polarizability: 15.228012 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT