4-Fluorobenzyl bromide - CAS 459-46-1
Catalog: |
BB026030 |
Product Name: |
4-Fluorobenzyl bromide |
CAS: |
459-46-1 |
Synonyms: |
1-(bromomethyl)-4-fluorobenzene |
IUPAC Name: | 1-(bromomethyl)-4-fluorobenzene |
Description: | 4-Fluorobenzyl bromide (CAS# 459-46-1) is a substituted benzyl bromide reagent used in the preparation of wide range of biologically active compounds such as bronchodialators, neurochemicals and antibacterials. |
Molecular Weight: | 189.02 |
Molecular Formula: | C7H6BrF |
Canonical SMILES: | C1=CC(=CC=C1CBr)F |
InChI: | InChI=1S/C7H6BrF/c8-5-6-1-3-7(9)4-2-6/h1-4H,5H2 |
InChI Key: | NVNPLEPBDPJYRZ-UHFFFAOYSA-N |
Boiling Point: | 85 °C (15 mmHg) |
Purity: | 95 % |
Density: | 1.517 g/cm3 |
Appearance: | Colorless to light yellow liqui |
Storage: | Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. Store protected from moisture. |
MDL: | MFCD00000359 |
LogP: | 2.72060 |
GHS Hazard Statement: | H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] |
Precautionary Statement: | P260, P264, P280, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P321, P363, P405, and P501 |
Signal Word: | Danger |
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PMID | Publication Date | Title | Journal |
22259392 | 20120101 | N-[3-(4-Fluoro-benz-yl)-2,4-dioxo-1,3-diaza-spiro-[4.5]dec-8-yl]-2-methyl-benzene-sulfonamide | Acta crystallographica. Section E, Structure reports online |
21615078 | 20110714 | Structure-based design of novel boronic acid-based inhibitors of autotaxin | Journal of medicinal chemistry |
19105723 | 20090101 | Distributed Drug Discovery, Part 3: using D(3) methodology to synthesize analogs of an anti-melanoma compound | Journal of combinatorial chemistry |
19105725 | 20090101 | Distributed Drug Discovery, Part 2: global rehearsal of alkylating agents for the synthesis of resin-bound unnatural amino acids and virtual D(3) catalog construction | Journal of combinatorial chemistry |
18646746 | 20080814 | Novel quinolinonyl diketo acid derivatives as HIV-1 integrase inhibitors: design, synthesis, and biological activities | Journal of medicinal chemistry |
Complexity: | 77 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 187.96369 |
Formal Charge: | 0 |
Heavy Atom Count: | 9 |
Hydrogen Bond Acceptor Count: | 1 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 187.96369 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 0 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.8 |
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