1-bromo-2,3,4,5-tetrafluorobenzene

• ChemBase ID: 11858
• Molecular Formular: C6HBrF4
• Molecular Mass: 228.9697528
• Monoisotopic Mass: 227.91977491
• SMILES: c1(c(c(c(c(c1)Br)F)F)F)F
• Canonical SMILES: Fc1c(F)cc(c(c1F)F)Br
• InChI: InChI=1S/C6HBrF4/c7-2-1-3(8)5(10)6(11)4(2)9/h1H
• InChIKey: BUYSIDPAOVWMQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2,3,4,5-tetrafluorobenzene
• IUPAC Traditional name: 1-bromo-2,3,4,5-tetrafluorobenzene
• Synonyms: 1-Bromo-2,3,4,5-tetrafluorobenzene; 1-Bromo-2,3,4,5-tetrafluorobenzene; 1-Bromo-2,3,4,5-tetrafluorobenzene; 2-Bromo-1H-tetrafluorobenzene; 1-Bromo-2H-tetrafluorobenzene 98%; 1-溴-2,3,4,5-四氟苯

Database IDs

• CAS Number: 1074-91-5
• EC Number: 214-048-7
• MDL Number: MFCD00017900
• PubChem SID: 24846751; 160975165
• PubChem CID: 66177

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.3128061
• LogD (pH = 7.4): 3.3128061
• Log P: 3.3128061
• Molar Refractivity: 34.5464 cm^3
• Polarizability: 12.862236 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 48-55°C/25mm
• Flash Point: 129.2 °F; 54 °C; 54°C
• Density: 1.846; 1.846 g/mL at 25 °C(lit.)
• Refractive Index: 1.4658; 1.4660; n20/D 1.466(lit.)

Safety Information

• Storage Warning: Flammable/Irritant/Light Sensitive; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36/37/38
• Safety Statements: 16-26-36/37/39
• TSCA Listed: false
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: 97%; 98%
• Linear Formula: HC6F4Br

DETAILS

Sigma Aldrich - 107077

Packaging
5 g in ampule