1,3-dibromobenzene

• ChemBase ID: 8714
• Molecular Formular: C6H4Br2
• Molecular Mass: 235.90396
• Monoisotopic Mass: 233.86797413
• SMILES: c1ccc(cc1Br)Br
• Canonical SMILES: Brc1cccc(c1)Br
• InChI: InChI=1S/C6H4Br2/c7-5-2-1-3-6(8)4-5/h1-4H
• InChIKey: JSRLURSZEMLAFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dibromobenzene
• IUPAC Traditional name: 1,3-dibromobenzene
• Synonyms: 1,3-Dibromobenzene; m-DIBROMOBENZENE; 1,3-Dibromobenzene; m-Dibromobenzene; 1,3-二溴苯

Database IDs

• CAS Number: 108-36-1
• EC Number: 203-574-2
• MDL Number: MFCD00000078
• Beilstein Number: 1904538
• PubChem SID: 24851649; 160972021
• PubChem CID: 7927

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: 16.17342 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -7 °C(lit.); -7°C; -7°C
• Boiling Point: 218-219 °C(lit.); 218-219°C; 219-220°C; 219-220°C
• Flash Point: 199.4 °F; 93 °C; 93°C(199°F)
• Density: 1.952; 1.952 g/mL at 25 °C(lit.); 1.955
• Refractive Index: 1.608; 1.6080; n20/D 1.608; n20/D 1.608(lit.)
• Vapor Pressure: 5 mmHg ( 66 °C)
• Vapor Density: 8.16 (vs air)

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: CZ1790000
• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3082; UN3082
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3; III
• Risk Statements: 36/37/38; 36/38-50/53
• Safety Statements: 23-26-37-57-60; 26-36
• TSCA Listed: true; 是
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H400-H410-H315-H319-H227-H303
• GHS Precautionary statements: P261-P305 + P351 + P338; P280G-P305+P351+P338-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3082 9/PG 3

Product Information

• Purity: ≥97.0% (GC); 97%; 97+%
• Grade: purum
• Empirical Formula (Hill Notation): C6H4Br2

DETAILS

MP Biomedicals - 05201740

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 194395

Packaging
5, 25 g in glass bottle

REFERENCES

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