2-(bromomethyl)-1,3-difluorobenzene

• ChemBase ID: 9102
• Molecular Formular: C7H5BrF2
• Molecular Mass: 207.0154064
• Monoisotopic Mass: 205.9542686
• SMILES: BrCc1c(F)cccc1F
• Canonical SMILES: BrCc1c(F)cccc1F
• InChI: InChI=1S/C7H5BrF2/c8-4-5-6(9)2-1-3-7(5)10/h1-3H,4H2
• InChIKey: LSXJPJGBWSZHTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(bromomethyl)-1,3-difluorobenzene
• IUPAC Traditional name: 2-(bromomethyl)-1,3-difluorobenzene
• Synonyms: 2-(Bromomethyl)-1,3-difluorobenzene; alpha-Bromo-2,6-difluorotoluene; 2,6-Difluorobenzyl bromide 98%; 2,6-Difluorobenzyl bromide; α-Bromo-2,6-difluorotoluene; 2,6-Difluorobenzyl bromide; 2-(Bromomethyl)-1,3-difluorobenzene; α-溴-2,6-二氟甲苯; 2,6-二氟苄基溴

Database IDs

• CAS Number: 85118-00-9
• EC Number: 285-652-6
• MDL Number: MFCD00000329
• Beilstein Number: 2083943
• PubChem SID: 24888085; 160972409; 24856016
• PubChem CID: 581435

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.031387
• LogD (pH = 7.4): 3.031387
• Log P: 3.031387
• Molar Refractivity: 39.3412 cm^3
• Polarizability: 14.54538 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49-53°C; 51-55°C; 52-55 °C; 52-55 °C(lit.); 53-55°C
• Flash Point: >110°C(230°F); 113 °C; 113°C; 235.4 °F
• Density: 1.600

Safety Information

• Storage Warning: Corrosive/Lachrymatory/Light Sensitive/Moisture Sensitive/Store under Argon; LACHRYMATOR, CORROSIVE
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN1759
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45-60; 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: ≥95.0% (GC); 97%; 97+%
• Grade: purum
• Linear Formula: F2C6H3CH2Br

DETAILS

MP Biomedicals - 05221484

MP Biomedicals Rare Chemical collection

Apollo Scientific Ltd - PC2743

Can protect alcohols as 2,6-difluorobenzyl ethers see : Helv. Chim. Acta, 79, 1159 (1996), these ethersunlike benzyl ethers are stable during cationic reactions.

Sigma Aldrich - 264431

Packaging
5, 25 g in glass bottle

REFERENCES

• Reagent for protection of alcohols as 2,6-difluorobenzyl ethers which can be formed in the presence of Ba(OH)₂ in DMF: Helv. Chim. Acta, 79, 1159 (1996). Unlike benzyl ethers, these are stable during cationic reactions. They can be cleaved by dissolving metal reduction (Ca/NH₃): Chimia, 329 (1991).