1,3-bis(bromomethyl)benzene

• ChemBase ID: 83423
• Molecular Formular: C8H8Br2
• Molecular Mass: 263.95712
• Monoisotopic Mass: 261.89927426
• SMILES: BrCc1cccc(c1)CBr
• Canonical SMILES: BrCc1cccc(c1)CBr
• InChI: InChI=1S/C8H8Br2/c9-5-7-2-1-3-8(4-7)6-10/h1-4H,5-6H2
• InChIKey: OXHOPZLBSSTTBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(bromomethyl)benzene
• IUPAC Traditional name: benzene, 1,3-bis(bromomethyl)-
• Synonyms: m-Xylylene dibromide; alpha,alpha'-Dibromo-m-xylene; 1,3-Bis(bromomethyl)benzene; 1,3-Bis(bromomethyl)benzene; α,α′-Dibromo-m-xylene; m-Xylylene dibromide; 1,3-二(溴甲基)苯; 二溴间二甲苯; α,α′-二溴-间二甲苯; 间二溴苄

Database IDs

• CAS Number: 626-15-3
• EC Number: 210-931-6
• MDL Number: MFCD00000178
• Beilstein Number: 971085
• PubChem SID: 24861239; 162070541; 24847686; 24861241
• PubChem CID: 69373

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

• Solubility: dioxane: soluble0.1 g/mL, clear, colorless
• Melting Point: 74-76°C; 74-77 °C; 74-77 °C(lit.); 74-77°C; 76-77 °C
• Boiling Point: 135-140 °C/20 mmHg(lit.)

Safety Information

• Storage Warning: Toxic/Corrosive/Lachrymatory/Light Sensitive/Moisture Sensitive/Store under Argon
• European Hazard Symbols: Corrosive (C); Irritant (Xi)
• UN Number: 3448; UN3261
• German water hazard class: 3
• Hazard Class: 6.1; 8
• Packing Group: 2; II
• Risk Statements: 34; 36/37/38-43
• Safety Statements: 26-36/37; 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H318; H315-H319-H334-H335
• GHS Precautionary statements: P261-P305 + P351 + P338-P342 + P311; P280-P305+P351+P338-P309-P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3448 6.1/PG 2

Product Information

• Purity: ≥95.0% (GC); ≥99.0% (GC); 97%
• Grade: puriss.; purum
• Linear Formula: C6H4(CH2Br)2

DETAILS

Sigma Aldrich - 125911

Packaging
10, 25 g in glass bottle

REFERENCES

• Reductive coupling has been used in a relatively high-yielding route to [2,2]-m-cyclophanes: Chem. Lett., 13 (1989); J. Chem. Soc. Perkin 1, 2029 (1991).