1-bromo-3-(hexyloxy)benzene

• ChemBase ID: 276465
• Molecular Formular: C12H17BrO
• Molecular Mass: 257.16678
• Monoisotopic Mass: 256.04627716
• SMILES: c1c(Br)cccc1OCCCCCC
• Canonical SMILES: CCCCCCOc1cccc(c1)Br
• InChI: InChI=1S/C12H17BrO/c1-2-3-4-5-9-14-12-8-6-7-11(13)10-12/h6-8,10H,2-5,9H2,1H3
• InChIKey: JVYXVTVHYHKYSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-(hexyloxy)benzene
• IUPAC Traditional name: 1-bromo-3-(hexyloxy)benzene
• Synonyms: 1-bromo-3-(hexyloxy)benzene

Database IDs

• MDL Number: MFCD09037830
• PubChem SID: 164332375
• PubChem CID: 27255760

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.7973638
• LogD (pH = 7.4): 4.7973638
• Log P: 4.7973638
• Molar Refractivity: 63.2196 cm^3
• Polarizability: 24.757998 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.709

Product Information

• Purity: 95%