2-bromo-8-chlorooct-1-ene

• ChemBase ID: 86339
• Molecular Formular: C8H14BrCl
• Molecular Mass: 225.55376
• Monoisotopic Mass: 223.99674013
• SMILES: BrC(=C)CCCCCCCl
• Canonical SMILES: ClCCCCCCC(=C)Br
• InChI: InChI=1S/C8H14BrCl/c1-8(9)6-4-2-3-5-7-10/h1-7H2
• InChIKey: NGZAPRXVKIJVBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-8-chlorooct-1-ene
• IUPAC Traditional name: 2-bromo-8-chlorooct-1-ene
• Synonyms: 2-Bromo-8-chlorooct-1-ene 97%

Database IDs

• MDL Number: MFCD00671833
• PubChem SID: 162073455
• PubChem CID: 24721691

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.879764
• LogD (pH = 7.4): 3.879764
• Log P: 3.879764
• Molar Refractivity: 51.3222 cm^3
• Polarizability: 19.766321 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true