1,4-bis(bromomethyl)benzene

• ChemBase ID: 73358
• Molecular Formular: C8H8Br2
• Molecular Mass: 263.95712
• Monoisotopic Mass: 261.89927426
• SMILES: BrCc1ccc(cc1)CBr
• Canonical SMILES: BrCc1ccc(cc1)CBr
• InChI: InChI=1S/C8H8Br2/c9-5-7-1-2-8(6-10)4-3-7/h1-4H,5-6H2
• InChIKey: RBZMSGOBSOCYHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-bis(bromomethyl)benzene
• IUPAC Traditional name: benzene, 1,4-bis(bromomethyl)-
• Synonyms: 1,4-Bis(bromomethyl)benzene; α,α′-Dibromo-p-xylene; alpha,alpha'-Dibromo-p-xylene; p-Xylylene dibromide; 1,4-Bis(bromomethyl)benzene; 1,4-Xylylene Dibromide; 4-Bromomethylbenzyl Bromide; p-Xylylene Bromide; NSC 6226; 1,4-Di(bromomethyl)benzene; p-Xylylene dibromide; 1,4-二(溴甲基)苯; 二溴对二甲苯; α,α′-二溴-对二甲苯; 二溴对亚二甲苯

Database IDs

• CAS Number: 623-24-5
• EC Number: 210-781-1
• MDL Number: MFCD00000182
• Beilstein Number: 1100019
• PubChem SID: 24861248; 162038278; 24893876
• PubChem CID: 69335

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.5187206
• LogD (pH = 7.4): 3.5187206
• Log P: 3.5187206
• Molar Refractivity: 51.7588 cm^3
• Polarizability: 19.559984 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143-145 °C(lit.); 144-148°C; 145-147°C
• Boiling Point: 156°C/23mm; 245 °C(lit.); 245°C
• Density: 1.51; 2.012
• Refractive Index: 1.614

Safety Information

• Storage Warning: Toxic/Corrosive/Harmful/Lachrymatory/Light Sensitive/Moisture Sensitive/Store under Argon
• European Hazard Symbols: Corrosive (C)
• UN Number: 3448; UN3261
• German water hazard class: 3
• Hazard Class: 6.1; 8
• Packing Group: 2; II
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P280-P305 + P351 + P338-P310; P280-P305+P351+P338-P309-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 3448 6.1/PG 2

Product Information

• Purity: ≥98.0% (GC); 97%
• Grade: purum
• Linear Formula: C6H4(CH2Br)2

DETAILS

Sigma Aldrich - D44804

Packaging
5, 25, 100 g in glass bottle

REFERENCES

• Reductive coupling has been used in a relatively high-yielding route to [2,2]-p-cyclophanes: Chem. Lett., 13 (1989); J. Chem. Soc., Perkin 1, 2029 (1991). Used in template-directed synthesis of rigid cyclophane receptor: Synlett, 462 (1991). For use in rotaxane synthesis, see: Synlett, 8975 (1992).