1,2-dibromo-3,4,5,6-tetrafluorobenzene

• ChemBase ID: 10587
• Molecular Formular: C6Br2F4
• Molecular Mass: 307.8658128
• Monoisotopic Mass: 305.83028688
• SMILES: c1(c(c(c(c(c1F)Br)Br)F)F)F
• Canonical SMILES: Fc1c(F)c(F)c(c(c1F)Br)Br
• InChI: InChI=1S/C6Br2F4/c7-1-2(8)4(10)6(12)5(11)3(1)9
• InChIKey: IPLUWQPTPKNBRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dibromo-3,4,5,6-tetrafluorobenzene
• IUPAC Traditional name: 1,2-dibromo-3,4,5,6-tetrafluorobenzene
• Synonyms: 1,2-Dibromo-3,4,5,6-tetrafluorobenzene; 1,2-Dibromoperfluorobenzene; 1,2-Dibromotetrafluorobenzene; 1,2-Dibromotetrafluorobenzene; 1,2-二溴四氟苯; 1,2-二溴四氟代苯

Database IDs

• CAS Number: 827-08-7
• EC Number: 212-564-7
• MDL Number: MFCD00039209
• PubChem SID: 24846516; 160973894
• PubChem CID: 70007

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.0815587
• LogD (pH = 7.4): 4.0815587
• Log P: 4.0815587
• Molar Refractivity: 42.1692 cm^3
• Polarizability: 16.173992 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 197-199°C; 198 °C(lit.); 198°C
• Flash Point: 210.2 °F; 99 °C; 99°C; 99°C(210°F)
• Density: 2.235; 2.238; 2.238 g/mL at 25 °C(lit.); 2.26
• Refractive Index: 1.5159; 1.516; 1.5160; n20/D 1.516(lit.)

Safety Information

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

Product Information

• Purity: ≥97%; 95+%; 99%
• Linear Formula: Br2C6F4

DETAILS

Sigma Aldrich - 100161

Packaging
5 g in glass bottle