1,4-bis(bromomethyl)-2,5-bis[(3,7-dimethyloctyl)oxy]benzene

• ChemBase ID: 145601
• Molecular Formular: C28H48Br2O2
• Molecular Mass: 576.48752
• Monoisotopic Mass: 574.20210478
• SMILES: CC(C)CCCC(C)CCOc1cc(c(cc1CBr)OCCC(C)CCCC(C)C)CBr
• Canonical SMILES: BrCc1cc(OCCC(CCCC(C)C)C)c(cc1OCCC(CCCC(C)C)C)CBr
• InChI: InChI=1S/C28H48Br2O2/c1-21(2)9-7-11-23(5)13-15-31-27-17-26(20-30)28(18-25(27)19-29)32-16-14-24(6)12-8-10-22(3)4/h17-18,21-24H,7-16,19-20H2,1-6H3
• InChIKey: LKJMFEHNFGWCDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-bis(bromomethyl)-2,5-bis[(3,7-dimethyloctyl)oxy]benzene
• IUPAC Traditional name: 1,4-bis(bromomethyl)-2,5-bis[(3,7-dimethyloctyl)oxy]benzene
• Synonyms: 2,5-Bis(bromomethyl)-1,4-bis(3′,7′-dimethyloctyloxy)benzene; 2,5-双(溴甲基)-1,4-双(3′,7′-二甲基辛氧基)苯

Database IDs

• CAS Number: 129236-96-0
• MDL Number: MFCD03094031
• PubChem SID: 24878900; 162239806
• PubChem CID: 4684005

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 10.555801
• LogD (pH = 7.4): 10.555801
• Log P: 10.555801
• Molar Refractivity: 147.4348 cm^3
• Polarizability: 57.386803 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 71-74 °C(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 1759
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1759 8/PG 2

Product Information

• Purity: 98%
• Linear Formula: (BrCH2)2C6H2[OCH2CH2CH(CH3)(CH2)3CH(CH3)2]

DETAILS

Sigma Aldrich - 546496

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