(4-bromobutyl)cyclohexane

• ChemBase ID: 118917
• Molecular Formular: C10H19Br
• Molecular Mass: 219.16186
• Monoisotopic Mass: 218.06701261
• SMILES: BrCCCCC1CCCCC1
• Canonical SMILES: BrCCCCC1CCCCC1
• InChI: InChI=1S/C10H19Br/c11-9-5-4-8-10-6-2-1-3-7-10/h10H,1-9H2
• InChIKey: FZFWXUKZEJDCMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-bromobutyl)cyclohexane
• IUPAC Traditional name: (4-bromobutyl)cyclohexane
• Synonyms: (4-bromobutyl)cyclohexane

Database IDs

• CAS Number: 60439-16-9
• MDL Number: MFCD06658371
• PubChem SID: 162103146
• PubChem CID: 13962520

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.391546
• LogD (pH = 7.4): 4.391546
• Log P: 4.391546
• Molar Refractivity: 53.9208 cm^3
• Polarizability: 21.033962 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.521

Product Information

• Purity: 95+%