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

• ChemBase ID: 136843
• Molecular Formular: C20H32Br2O2
• Molecular Mass: 464.27488
• Monoisotopic Mass: 462.07690426
• SMILES: CCCCCCOc1cc(c(cc1CBr)OCCCCCC)CBr
• Canonical SMILES: BrCc1cc(OCCCCCC)c(cc1OCCCCCC)CBr
• InChI: InChI=1S/C20H32Br2O2/c1-3-5-7-9-11-23-19-13-18(16-22)20(14-17(19)15-21)24-12-10-8-6-4-2/h13-14H,3-12,15-16H2,1-2H3
• InChIKey: WXZHEUZDKJZODF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 153282-57-6
• MDL Number: MFCD03427235
• PubChem SID: 24879890; 162231111
• PubChem CID: 5086052

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 7.629451
• LogD (pH = 7.4): 7.629451
• Log P: 7.629451
• Molar Refractivity: 110.8364 cm^3
• Polarizability: 42.771896 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 90.3-92.0 °C(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• 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 3261 8/PG 2

Product Information

• Purity: 98%
• Linear Formula: (BrCH2)2C6H2[O(CH2)5CH3]2

DETAILS

Sigma Aldrich - 560758

General description
Precursor for synthesis of light-emitting polymer, viz., substituted PPV.