1,4-dibromo-2,5-dihexylbenzene

• ChemBase ID: 10769
• Molecular Formular: C18H28Br2
• Molecular Mass: 404.22292
• Monoisotopic Mass: 402.0557749
• SMILES: c1(c(cc(c(c1)Br)CCCCCC)Br)CCCCCC
• Canonical SMILES: CCCCCCc1cc(Br)c(cc1Br)CCCCCC
• InChI: InChI=1S/C18H28Br2/c1-3-5-7-9-11-15-13-18(20)16(14-17(15)19)12-10-8-6-4-2/h13-14H,3-12H2,1-2H3
• InChIKey: PDYWYSUEPGNSRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dibromo-2,5-dihexylbenzene
• IUPAC Traditional name: 1,4-dibromo-2,5-dihexylbenzene
• Synonyms: 2,5-Bis(hexyl)-1,4-dibromobenzene

Database IDs

• CAS Number: 117635-21-9
• MDL Number: MFCD01318993
• PubChem SID: 160974076
• PubChem CID: 3273627

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 8.98328
• LogD (pH = 7.4): 8.98328
• Log P: 8.98328
• Molar Refractivity: 97.396 cm^3
• Polarizability: 37.709965 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• TSCA Listed: false