1,2-dibromo-4,5-difluorobenzene

• ChemBase ID: 8703
• Molecular Formular: C6H2Br2F2
• Molecular Mass: 271.8848864
• Monoisotopic Mass: 269.8491305
• SMILES: c1(c(cc(c(c1)F)F)Br)Br
• Canonical SMILES: Fc1cc(Br)c(cc1F)Br
• InChI: InChI=1S/C6H2Br2F2/c7-3-1-5(9)6(10)2-4(3)8/h1-2H
• InChIKey: JTEZQWOKRHOKDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dibromo-4,5-difluorobenzene
• IUPAC Traditional name: 1,2-dibromo-4,5-difluorobenzene
• Synonyms: 1,2-Dibromo-4,5-difluorobenzene; 1,2-Dibromo-4,5-difluorobenzene 98%; 1,2-Dibromo-4,5-difluorobenzene; 1,2-二溴-4,5-二氟苯

Database IDs

• CAS Number: 64695-78-9
• EC Number: 265-021-1
• MDL Number: MFCD00009890
• Beilstein Number: 1941132
• PubChem SID: 24855998; 160972010
• PubChem CID: 94949

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.796155
• LogD (pH = 7.4): 3.796155
• Log P: 3.796155
• Molar Refractivity: 41.7364 cm^3
• Polarizability: 16.105837 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 31-35°C; 33-35 °C(lit.); 34°C
• Flash Point: 111.2 °F; 44 °C; 44°C

Safety Information

• Storage Warning: Flammable/Irritant; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• UN Number: 1325
• German water hazard class: 3
• Hazard Class: 4.1
• Packing Group: 2
• Risk Statements: 10-36/37/38; 36/37/38
• Safety Statements: 16-26-36/37/39; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1325 4.1/PG 2

Product Information

• Purity: 95+%; 98%
• Linear Formula: Br2C6H2F2

DETAILS

Apollo Scientific Ltd - PC2231

see: J. Chem. Soc., Perkin 1, 2729 (1995), a study of lithiation under different conditions.

Sigma Aldrich - 264237

Packaging
10 g in glass bottle

REFERENCES

• For a study of lithiation under various conditions, see: J. Chem. Soc., Perkin 1, 2729 (1995).