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

• ChemBase ID: 150401
• Molecular Formular: C24H40Br2O2
• Molecular Mass: 520.3812
• Monoisotopic Mass: 518.13950452
• SMILES: CCCCCCCCOc1cc(c(cc1CBr)OCCCCCCCC)CBr
• Canonical SMILES: BrCc1cc(OCCCCCCCC)c(cc1OCCCCCCCC)CBr
• InChI: InChI=1S/C24H40Br2O2/c1-3-5-7-9-11-13-15-27-23-17-22(20-26)24(18-21(23)19-25)28-16-14-12-10-8-6-4-2/h17-18H,3-16,19-20H2,1-2H3
• InChIKey: SWHDCISENXYFAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-bis(bromomethyl)-2,5-bis(octyloxy)benzene
• IUPAC Traditional name: 1,4-bis(bromomethyl)-2,5-bis(octyloxy)benzene
• Synonyms: 2,5-Bis(bromomethyl)-1,4-bis(octyloxy)benzene; 2,5-双(溴甲基)-1,4-双(辛氧基)苯

Database IDs

• CAS Number: 147274-72-4
• MDL Number: MFCD03427156
• PubChem SID: 24879165; 162244562
• PubChem CID: 4072360

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 9.407725
• LogD (pH = 7.4): 9.407725
• Log P: 9.407725
• Molar Refractivity: 129.2404 cm^3
• Polarizability: 50.069782 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 88.8-90.5 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: (BrCH2)2C6H2[O(CH2)7CH3]2

DETAILS

Sigma Aldrich - 555045

Application
Conducting polymer precursor for synthesis of substituted PPV.
Packaging
1 g in glass bottle