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

• ChemBase ID: 139338
• Molecular Formular: C17H26Br2O2
• Molecular Mass: 422.19514
• Monoisotopic Mass: 420.02995407
• SMILES: CCCCCCCCOc1cc(c(cc1CBr)OC)CBr
• Canonical SMILES: CCCCCCCCOc1cc(CBr)c(cc1CBr)OC
• InChI: InChI=1S/C17H26Br2O2/c1-3-4-5-6-7-8-9-21-17-11-14(12-18)16(20-2)10-15(17)13-19/h10-11H,3-9,12-13H2,1-2H3
• InChIKey: RJQMAKONXJAZGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 151835-56-2
• MDL Number: MFCD05664302
• PubChem SID: 24881436; 162233586
• PubChem CID: 16217446

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.3055515
• LogD (pH = 7.4): 6.3055515
• Log P: 6.3055515
• Molar Refractivity: 96.9628 cm^3
• Polarizability: 37.316353 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 97.2-99.3 °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: 26-27-36/37/39-45
• 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 3

Product Information

• Purity: 98%
• Linear Formula: (BrCH2)2C6H2(OCH3)OCH2(CH2)6CH3

DETAILS

Sigma Aldrich - 593338

Packaging
1 g in glass bottle
Application
Precursor for synthesis of light emitting polymer from PPV class.