1-(bromomethyl)-4-fluorobenzene

• ChemBase ID: 94156
• Molecular Formular: C7H6BrF
• Molecular Mass: 189.0249432
• Monoisotopic Mass: 187.96369041
• SMILES: BrCc1ccc(cc1)F
• Canonical SMILES: BrCc1ccc(cc1)F
• InChI: InChI=1S/C7H6BrF/c8-5-6-1-3-7(9)4-2-6/h1-4H,5H2
• InChIKey: NVNPLEPBDPJYRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethyl)-4-fluorobenzene
• IUPAC Traditional name: 1-(bromomethyl)-4-fluorobenzene
• Synonyms: p-Fluorobenzyl Bromide; α-Bromo-p-fluorotoluene; 4-Fluorobenzyl Bromide; 4-Fluorobenzyl bromide 90%; 1-(Bromomethyl)-4-fluorobenzene; alpha-Bromo-4-fluorotoluene; 4-Fluorobenzyl bromide 97%; α-Bromo-4-fluorotoluene; 1-Bromomethyl-4-fluorobenzene; 4-Fluorobenzyl bromide; p-FLUOROBENZYL BROMIDE; 1-(bromomethyl)-4-fluorobenzene; 4-氟溴苄; 4-氟溴苄; 4-氟苄基溴; 对氟溴苄

Database IDs

• CAS Number: 459-46-1
• EC Number: 207-291-5
• MDL Number: MFCD00000359
• Beilstein Number: 636507
• PubChem SID: 24870455; 24852574; 162080811
• PubChem CID: 68021

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.888685
• LogD (pH = 7.4): 2.888685
• Log P: 2.888685
• Molar Refractivity: 39.1248 cm^3
• Polarizability: 14.645319 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 84-85°C/15mm; 85 °C/15 mmHg(lit.); 85°C/15mm
• Flash Point: >113 °C; >235.4 °F; 66°C; 66°C(150°F)
• Density: 1.517; 1.517 g/mL at 25 °C(lit.); 1.530
• Refractive Index: 1.547; 1.5470; n20/D 1.547(lit.); n20/D 1.548

Safety Information

• Storage Warning: Corrosive/Lachrymatory; Corrosive/Lachrymatory/Light Sensitive/Store under Argon
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265; UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P280-P305 + P351 + P338-P310; P280-P305+P351+P338-P309-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: ≥96.0% (GC); 97%; 98%
• Grade: purum
• Linear Formula: FC6H4CH2Br

DETAILS

MP Biomedicals - 05206172

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 209538

Packaging
5, 25 g in glass bottle

Toronto Research Chemicals - F588610

4-Fluorobenzyl Bromide is a substituted benzyl bromide reagent used in the preparation of wide range of biologically active compounds such as bronchodialators, neurochemicals and antibacterials.

REFERENCES

• Hardtmann, G.E. et al.: J. Med. Chem., 18, 447 (1975)
• Bartl, V. et al.: Coll. Czechoslov. Chem. Comm., 45, 3182 (1975)