1-(bromomethyl)-2,3,4,5,6-pentafluorobenzene

• ChemBase ID: 6768
• Molecular Formular: C7H2BrF5
• Molecular Mass: 260.986796
• Monoisotopic Mass: 259.92600316
• SMILES: c1(c(c(c(c(c1F)F)F)F)F)CBr
• Canonical SMILES: BrCc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C7H2BrF5/c8-1-2-3(9)5(11)7(13)6(12)4(2)10/h1H2
• InChIKey: XDEPVFFKOVDUNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethyl)-2,3,4,5,6-pentafluorobenzene
• IUPAC Traditional name: 1-(bromomethyl)-2,3,4,5,6-pentafluorobenzene
• Synonyms: 2,3,4,5,6-Pentafluorobenzyl bromide; 1-(Bromomethyl)-2,3,4,5,6-pentafluorobenzene; alpha-Bromo-2,3,4,5,6-pentafluorotoluene; 2,3,4,5,6-Pentafluorobenzyl bromide 99%; α-Bromo-2,3,4,5,6-pentafluorotoluene; PENTAFLUOROBENZYL BROMIDE; α-Bromo-2,3,4,5,6-pentafluorotoluene; (Bromomethyl)pentafluorobenzene; 2,3,4,5,6-Pentafluorobenzyl bromide; 2,3,4,5,6-Pentafluorobenzyl bromide; Pentafluorobenzyl bromide; 2,3,4,5,6-五氟苯甲基溴; α-溴-2,3,4,5,6-五氟甲苯; (溴甲基)五氟苯; 2,3,4,5,6-五氟溴化苄; 五氟苄基溴; 2,3,4,5,6-五氟溴化苄

Database IDs

• CAS Number: 1765-40-8
• EC Number: 217-182-4
• MDL Number: MFCD00000299
• Beilstein Number: 647808
• PubChem SID: 24859828; 24846531; 160970075
• PubChem CID: 74484

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.459493
• LogD (pH = 7.4): 3.459493
• Log P: 3.459493
• Molar Refractivity: 39.9904 cm^3
• Polarizability: 14.5143585 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 18-20°C; 18-20°C; 19-20 °C(lit.); 19-20°C
• Boiling Point: 174-175 °C(lit.); 174-175°C; 174-175°C
• Flash Point: 181.4 °F; 82.7°C; 83 °C; 83°C; 83°C(181°F)
• Density: 1.728; 1.728 g/ml; 1.728 g/mL at 25 °C(lit.); 1.844
• Refractive Index: 1.472; 1.4720; n20/D 1.471; n20/D 1.471(lit.)

Safety Information

• Storage Condition: 2-8°C
• Storage Warning: Corrosive/Harmful/Lachrymatory/Moisture Sensitive/Store under Argon/Keep Cold; IRRITANT, LACHRYMATOR, CORROSIVE
• European Hazard Symbols: Corrosive (C); Irritant (Xi)
• UN Number: 1760; 3265; UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Australian Hazchem: 2X
• Risk Statements: 34; R:36/37/38
• Safety Statements: 26-36/37/39-45; S:20-25-26-37/39
• EU Classification: C9
• EU Hazard Identification Number: 8B
• Emergency Response Guidebook(ERG) Number: 154
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318-H227
• GHS Precautionary statements: P210-P260-P303+P361+P353-P305+P351+P338-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 2

Product Information

• Purity: ≥99.0% (GC); 98%; 98+%; 99%
• Grade: analytical standard; puriss.
• Packaging: ampule of 5 g
• Description: Alkylation reagent
• Derivatization reagent for: Alkylations; Esterifications
• Linear Formula: C6F5CH2Br

DETAILS

MP Biomedicals - 02156091

Yellow liquid

Apollo Scientific Ltd - PC5550

J. Chromat., 107, 327 (1975): reagent for the derivatisation of alcohols, carboxylic acids, sulphonamides, etc for GC

Sigma Aldrich - 101052

Application
Derivatizing agent for GC analysis of polyfunctional thiols.1
For the preparation of pentafluorobenzyl esters of organic acids for determination by capillary and GC. Also used to derivatize N-7-substituted guanine adducts of DNA for determination by GC-electron capture-MS.
Packaging
1, 5, 25 g in glass bottle

Sigma Aldrich - 17910

Other Notes
Derivatizing agent for electron capture gas chromatography1,2

REFERENCES

• Reagent for derivatization of alcohols, carboxylic acids, sulfonamides, etc. for GC: J. Chromat., 107, 327 (1975).