1,4-dibromobenzene

• ChemBase ID: 125138
• Molecular Formular: C6H4Br2
• Molecular Mass: 235.90396
• Monoisotopic Mass: 233.86797413
• SMILES: Brc1ccc(Br)cc1
• Canonical SMILES: Brc1ccc(cc1)Br
• InChI: InChI=1S/C6H4Br2/c7-5-1-2-6(8)4-3-5/h1-4H
• InChIKey: SWJPEBQEEAHIGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dibromobenzene
• IUPAC Traditional name: dibromobenzene
• Synonyms: p-Dibromobenzene; 1,4-Dibromobenzene; p-Dibromobenzene; 1,4-Dibromobenzene; 1,4-二溴苯

Database IDs

• CAS Number: 106-37-6
• EC Number: 203-390-2
• MDL Number: MFCD00000089
• Beilstein Number: 1904543
• Merck Index: 143019
• PubChem SID: 24893795; 162219488; 24860699
• PubChem CID: 7804
• CHEBI ID: 37150
• CHEMBL: 195407
• Chemspider ID: 13868640
• Unique Ingredient Identifier: 9991W3M5HZ
• Wikipedia Title: 1,4-Dibromobenzene

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.510751
• LogD (pH = 7.4): 3.510751
• Log P: 3.510751
• Molar Refractivity: 41.3036 cm^3
• Polarizability: 16.173248 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Insoluble in water
• Apperance: White crystalline powder
• Melting Point: 83-87 °C(lit.); 85-89 °C; 86-90°C; 87°C
• Boiling Point: 219 °C(lit.); 219-220°C; 220.4°C
• Flash Point: >100°C(212°F); 100 °C; 212 °F
• Density: 1.84 g/cm^3; 1.841; 1.841 g/mL at 25 °C(lit.)
• Refractive Index: 1.5742

Safety Information

• RTECS: CZ1791000
• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: UN3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: III
• Risk Statements: 36/37/38; 36/37/38-51/53
• Safety Statements: 26-36; 26-37-61
• TSCA Listed: 是
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335-H303-H401-H411; H315-H319-H335-H400
• GHS Precautionary statements: P261-P273-P305 + P351 + P338; P280G-P273-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Gene Information: human ... CYP2A6(1548)mouse ... Cyp2a5(13087)

Product Information

• Purity: ≥97.0% (GC); 98%
• Grade: purum
• Empirical Formula (Hill Notation): C6H4Br2

DETAILS

Sigma Aldrich - D39029

Packaging
100, 500 g in poly bottle
2 kg in poly bottle

REFERENCES

• In the presence of NiCl₂, cross-coupling with aryl Grignards gives p-terphenyls: Synthesis, 147 (1990).