1-bromo-3-(bromomethyl)benzene

• ChemBase ID: 91163
• Molecular Formular: C7H6Br2
• Molecular Mass: 249.93054
• Monoisotopic Mass: 247.88362419
• SMILES: BrCc1cc(ccc1)Br
• Canonical SMILES: BrCc1cccc(c1)Br
• InChI: InChI=1S/C7H6Br2/c8-5-6-2-1-3-7(9)4-6/h1-4H,5H2
• InChIKey: ZPCJPJQUVRIILS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-(bromomethyl)benzene
• IUPAC Traditional name: 1-bromo-3-(bromomethyl)benzene
• Synonyms: alpha,3-Dibromotoluene; 3-Bromobenzyl bromide; α,3-Dibromotoluene; 3-Bromobenzyl bromide; 1-Bromo-3-(bromomethyl)benzene; α,3-二溴甲苯; 3-溴溴苄; 3-溴苄溴

Database IDs

• CAS Number: 823-78-9
• EC Number: 212-519-1
• MDL Number: MFCD00000176
• Beilstein Number: 2078683
• PubChem SID: 24851249; 162077867; 24850085
• PubChem CID: 69979

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: 17.863365 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39-41 °C(lit.); 40-42 °C; 40-42°C; 40-44°C
• Boiling Point: 128-130°C/12mm; 128-130°C/12mm; 130 °C/12 mmHg
• Flash Point: >110°C; >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.560

Safety Information

• Storage Warning: Corrosive/Lachrymatory/Light Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN1759
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34; 34-37
• 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: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; 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
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (GC); 95+%; 98%; 99%
• Grade: purum
• Linear Formula: BrC6H4CH2Br

DETAILS

Sigma Aldrich - 187062

Packaging
5, 25 g in glass bottle