1-(bromomethyl)-3-fluorobenzene

• ChemBase ID: 7987
• Molecular Formular: C7H6BrF
• Molecular Mass: 189.0249432
• Monoisotopic Mass: 187.96369041
• SMILES: c1cc(cc(c1)CBr)F
• Canonical SMILES: BrCc1cccc(c1)F
• InChI: InChI=1S/C7H6BrF/c8-5-6-2-1-3-7(9)4-6/h1-4H,5H2
• InChIKey: SCBZBMXPJYMXRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethyl)-3-fluorobenzene
• IUPAC Traditional name: 1-(bromomethyl)-3-fluorobenzene
• Synonyms: m-Fluorobenzyl bromide; 1-(Bromomethyl)-3-fluorobenzene; m-Fluorobenzyl Bromide; α-Bromo-m-fluorotoluene; NSC 91494; α-Bromo-3-fluorotoluene; 3-Fluorobenzyl bromide; 1-(Bromobenzyl)-3-fluorobenzene; alpha-Bromo-3-fluorotoluene; 3-Fluorobenzyl bromide 98%; 3-Fluorobenzyl bromide; 1-(Bromomethyl)-3-fluorobenzene; 3-氟溴苄; 间氟溴苄; 3-氟苄溴

Database IDs

• CAS Number: 456-41-7
• EC Number: 207-263-2
• MDL Number: MFCD00000340
• Beilstein Number: 636503
• PubChem SID: 24894944; 160971294
• PubChem CID: 68007

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: 14.645308 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 200°C; 88 °C/20 mmHg(lit.); 88°C/20mm
• Flash Point: 143.6 °F; 61°C; 62 °C; 91°C(196°F)
• Density: 1.541; 1.541 g/mL at 25 °C(lit.); 1.546
• Refractive Index: 1.546; 1.5460; n20/D 1.546(lit.)

Safety Information

• Storage Warning: Corrosive/Irritant/Lachrymatory/Hygroscopic/Moisture Sensitive/Light Sensitive/Keep Cold/Store under Argon; LACHRYMATOR, CORROSIVE
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265; UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34; 34-36/37
• Safety Statements: 23-26-27-36/37/39-45; 26-36/37/39-45
• TSCA Listed: true; 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H318-H227; H314-H335
• GHS Precautionary statements: P261-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
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%; 98%; 99%
• Linear Formula: FC6H4CH2Br

DETAILS

Sigma Aldrich - F7504

Packaging
5, 25 g in glass bottle

Toronto Research Chemicals - F588605

3-Fluorobenzyl Bromide is a substituted benzyl bromide used as a reagent in the preparation of wide range of biologically active compounds such as antidiabetic drugs, anti-virals and anti-cancer agents.

REFERENCES

• Zhang, Y. et al.: Eur. J. Med. Chem., 53, 356 (2012)
• Wang, L.-J. et al.: Bioorg. Med. Chem. Lett., 22, 3473 (2012)