1-bromo-3-chlorobutane

• ChemBase ID: 108912
• Molecular Formular: C4H8BrCl
• Molecular Mass: 171.46332
• Monoisotopic Mass: 169.94978994
• SMILES: CC(Cl)CCBr
• Canonical SMILES: CC(CCBr)Cl
• InChI: InChI=1S/C4H8BrCl/c1-4(6)2-3-5/h4H,2-3H2,1H3
• InChIKey: ZHTDTJPDPPKLTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-chlorobutane
• IUPAC Traditional name: 1-bromo-3-chlorobutane
• Synonyms: 1-BROMO-3-CHLOROBUTANE

Database IDs

• PubChem SID: 162106220
• PubChem CID: 22644751

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.1625347
• LogD (pH = 7.4): 2.1625347
• Log P: 2.1625347
• Molar Refractivity: 32.9233 cm^3
• Polarizability: 12.8032 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05209214

MP Biomedicals Rare Chemical collection