1,2,4,5-tetrabromobenzene

• ChemBase ID: 89265
• Molecular Formular: C6H2Br4
• Molecular Mass: 393.69608
• Monoisotopic Mass: 389.68899806
• SMILES: Brc1c(cc(c(c1)Br)Br)Br
• Canonical SMILES: Brc1cc(Br)c(cc1Br)Br
• InChI: InChI=1S/C6H2Br4/c7-3-1-4(8)6(10)2-5(3)9/h1-2H
• InChIKey: QCKHVNQHBOGZER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,4,5-tetrabromobenzene
• IUPAC Traditional name: 1,2,4,5-tetrabromobenzene
• Synonyms: 1,2,4,5-Tetrabromobenzene; 1,2,4,5-Tetrabromobenzene; 1,2,4,5-四溴苯

Database IDs

• CAS Number: 636-28-2
• EC Number: 211-253-3
• MDL Number: MFCD00000063
• Beilstein Number: 1365830
• PubChem SID: 162076146; 24856808
• PubChem CID: 12486

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.0482564
• LogD (pH = 7.4): 5.0482564
• Log P: 5.0482564
• Molar Refractivity: 56.5492 cm^3
• Polarizability: 22.630157 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 175-180°C; 180-182 °C(lit.); 180-182°C

Safety Information

• Storage Warning: Irritant/Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H413
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 94%; 97%
• Empirical Formula (Hill Notation): C6H2Br4

DETAILS

MP Biomedicals - 05223423

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 278343

Packaging
25, 100 g in glass bottle

REFERENCES

• For use in the generation of dibenzyne, and discussion of its trapping with various dienophiles, see: Org. Synth ., 75, 2001 (1997):