1-bromo-4-(bromomethyl)benzene

• ChemBase ID: 8817
• Molecular Formular: C7H6Br2
• Molecular Mass: 249.93054
• Monoisotopic Mass: 247.88362419
• SMILES: c1c(ccc(c1)CBr)Br
• Canonical SMILES: BrCc1ccc(cc1)Br
• InChI: InChI=1S/C7H6Br2/c8-5-6-1-3-7(9)4-2-6/h1-4H,5H2
• InChIKey: YLRBJYMANQKEAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-(bromomethyl)benzene
• IUPAC Traditional name: 1-bromo-4-(bromomethyl)benzene
• Synonyms: 4-Bromobenzyl bromide; α,4-Dibromotoluene; 4-Bromobenzyl bromide; alpha,4-Dibromotoluene; 1-Bromo-4-(bromomethyl)benzene; 4-Bromobenzyl bromide 98+%; α,4-二溴甲苯; 4-溴溴苄; 4-溴苄溴

Database IDs

• CAS Number: 3433-80-5; 589-15-1
• EC Number: 209-636-5
• MDL Number: MFCD00000179
• Beilstein Number: 606498
• Merck Index: 141409
• PubChem SID: 160972124; 24850089; 24847074
• PubChem CID: 68527

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.5147357
• LogD (pH = 7.4): 3.5147357
• Log P: 3.5147357
• Molar Refractivity: 46.5312 cm^3
• Polarizability: 17.86334 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60-63 °C; 60-64°C; 60-64°C; 62-64 °C(lit.); 62-64°C
• Boiling Point: 115-124°C/12mm; 115-124°C/12mm

Safety Information

• Storage Warning: Corrosive/Lachrymatory/Light Sensitive; LACHRYMATOR, CORROSIVE
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN1759
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34; 34-42/43
• Safety Statements: 22-26-36/37/39-45; 26-36/37/39-45
• TSCA Listed: true; 是
• GHS Pictograms: GHS05; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H318; H314-H334
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P261-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: ≥98.0% (GC); 98%; 98+%
• Grade: purum
• Linear Formula: BrC6H4CH2Br

DETAILS

Sigma Aldrich - 112186

Packaging
25, 100 g in glass bottle