1,2-dibromo-4,5-bis(octyloxy)benzene

• ChemBase ID: 135589
• Molecular Formular: C22H36Br2O2
• Molecular Mass: 492.32804
• Monoisotopic Mass: 490.10820439
• SMILES: CCCCCCCCOc1cc(c(cc1OCCCCCCCC)Br)Br
• Canonical SMILES: CCCCCCCCOc1cc(Br)c(cc1OCCCCCCCC)Br
• InChI: InChI=1S/C22H36Br2O2/c1-3-5-7-9-11-13-15-25-21-17-19(23)20(24)18-22(21)26-16-14-12-10-8-6-4-2/h17-18H,3-16H2,1-2H3
• InChIKey: YEYRWRVHDLPUGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dibromo-4,5-bis(octyloxy)benzene
• IUPAC Traditional name: 1,2-dibromo-4,5-bis(octyloxy)benzene
• Synonyms: 1,2-Dibromo-4,5-bis(octyloxy)benzene; 1,2-二溴-4,5-二(辛氧基)苯

Database IDs

• CAS Number: 118132-04-0
• MDL Number: MFCD03427121
• PubChem SID: 162229863; 24879235
• PubChem CID: 4681723

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 9.3997555
• LogD (pH = 7.4): 9.3997555
• Log P: 9.3997555
• Molar Refractivity: 118.7852 cm^3
• Polarizability: 46.61686 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 40-43 °C(lit.)
• Flash Point: 110 °C; 230 °F

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 97%
• Linear Formula: Br2C6H2(OC8H17)2