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

• ChemBase ID: 8734
• Molecular Formular: C6Br2F4
• Molecular Mass: 307.8658128
• Monoisotopic Mass: 305.83028688
• SMILES: c1(Br)c(F)c(Br)c(c(c1F)F)F
• Canonical SMILES: Fc1c(F)c(F)c(c(c1Br)F)Br
• InChI: InChI=1S/C6Br2F4/c7-1-3(9)2(8)5(11)6(12)4(1)10
• InChIKey: UCWKDDQEZQRGDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dibromo-2,4,5,6-tetrafluorobenzene
• IUPAC Traditional name: 1,3-dibromo-2,4,5,6-tetrafluorobenzene
• Synonyms: 1,3-Dibromotetrafluorobenzene 98%; 1,3-Dibromotetrafluorobenzene; 1,3-Dibromotetrafluorobenzene; 1,3-二溴四氟苯

Database IDs

• CAS Number: 1559-87-1
• EC Number: 216-326-3
• MDL Number: MFCD00031533
• PubChem SID: 24846561; 160972041
• PubChem CID: 73793

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: 16.182066 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 200 °C(lit.); 85-88°C/18mm; 86-88°C/18mm
• Flash Point: 197.6 °F; 92 °C; 92°C(198°F)
• Density: 2.18 g/mL at 25 °C(lit.); 2.180; 2.237
• Refractive Index: 1.5160; 1.517; 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: 26-36; 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 96%; 98%; 98+%
• Linear Formula: Br2C6F4

DETAILS

Sigma Aldrich - 102016

Packaging
1 g in glass bottle