2-bromo-1,4-bis[(2-ethylhexyl)oxy]benzene

• ChemBase ID: 136741
• Molecular Formular: C22H37BrO2
• Molecular Mass: 413.43198
• Monoisotopic Mass: 412.19769242
• SMILES: CCCCC(CC)COc1ccc(c(c1)Br)OCC(CC)CCCC
• Canonical SMILES: CCCCC(COc1ccc(c(c1)Br)OCC(CCCC)CC)CC
• InChI: InChI=1S/C22H37BrO2/c1-5-9-11-18(7-3)16-24-20-13-14-22(21(23)15-20)25-17-19(8-4)12-10-6-2/h13-15,18-19H,5-12,16-17H2,1-4H3
• InChIKey: POEBMTRTBNMLLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1,4-bis[(2-ethylhexyl)oxy]benzene
• IUPAC Traditional name: 2-bromo-1,4-bis[(2-ethylhexyl)oxy]benzene
• Synonyms: 2-Bromo-1,4-bis(2-ethylhexyloxy)benzene; 2-溴-1,4-双(2-乙基己氧基)苯

Database IDs

• CAS Number: 241486-87-3
• MDL Number: MFCD03427082
• PubChem SID: 24878921; 162231011
• PubChem CID: 4381933

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 8.471811
• LogD (pH = 7.4): 8.471811
• Log P: 8.471811
• Molar Refractivity: 110.9036 cm^3
• Polarizability: 43.81156 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 200-225 °C/2 mmHg(lit.)
• Density: 1.114 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.506(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Linear Formula: [CH3(CH2)3CH(CH2CH3)CH2O]C6H3Br