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

• ChemBase ID: 145370
• Molecular Formular: C19H30Br2O2
• Molecular Mass: 450.2483
• Monoisotopic Mass: 448.0612542
• SMILES: CC(C)CCCC(C)CCOc1cc(c(cc1CBr)OC)CBr
• Canonical SMILES: BrCc1cc(OC)c(cc1OCCC(CCCC(C)C)C)CBr
• InChI: InChI=1S/C19H30Br2O2/c1-14(2)6-5-7-15(3)8-9-23-19-11-16(12-20)18(22-4)10-17(19)13-21/h10-11,14-15H,5-9,12-13H2,1-4H3
• InChIKey: DOKSAXJBKYCNRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 287919-00-0
• MDL Number: MFCD03094030
• PubChem SID: 162239576; 24878897
• PubChem CID: 4145218

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.87959
• LogD (pH = 7.4): 6.87959
• Log P: 6.87959
• Molar Refractivity: 106.06 cm^3
• Polarizability: 40.951504 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 74-77 °C(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 1759
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34
• Safety Statements: 26-27-36
• 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 3

Product Information

• Purity: 96%
• Linear Formula: (BrCH2)2C6H2(OCH3)OCH2CH2CH(CH3)(CH2)3CH(CH3)CH3

DETAILS

Sigma Aldrich - 546453

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