4-Fluorophenylacetic acid - CAS 405-50-5
Catalog: |
BB024560 |
Product Name: |
4-Fluorophenylacetic acid |
CAS: |
405-50-5 |
Synonyms: |
2-(4-fluorophenyl)acetic acid |
IUPAC Name: | 2-(4-fluorophenyl)acetic acid |
Description: | 4-Fluorophenylacetic acid (CAS# 405-50-5) is a useful synthetic intermediate. It is used to prepare heterocyclic xanthine derivatives as highly potent and selective human A2B adenosine receptor antagonists. It is also used to prepare antagonists of human CCR5 receptor as anti-HIV-1 agents. |
Molecular Weight: | 154.14 |
Molecular Formula: | C8H7FO2 |
Canonical SMILES: | C1=CC(=CC=C1CC(=O)O)F |
InChI: | InChI=1S/C8H7FO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11) |
InChI Key: | MGKPFALCNDRSQD-UHFFFAOYSA-N |
Boiling Point: | 164 °C (2.25 torr) |
Purity: | 98 % |
Density: | 1.272 g/cm3 |
Appearance: | White shiny crystalline powder or flakes |
MDL: | MFCD00004343 |
LogP: | 1.45280 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (18%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (20%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] |
Precautionary Statement: | P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 |
Signal Word: | Warning |
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PMID | Publication Date | Title | Journal |
21581262 | 20081108 | 1-(3,4-Dihydroxy-phen-yl)-2-(4-fluoro-phen-yl)ethanone | Acta crystallographica. Section E, Structure reports online |
17548091 | 20070713 | Chromatographic selectivity study of 4-fluorophenylacetic acid positional isomers separation | Journal of chromatography. A |
16526631 | 20060316 | Transfer of parahydrogen-induced hyperpolarization to 19F | The journal of physical chemistry. A |
11823126 | 20020201 | Investigations into tumor accumulation and peroxisome proliferator activated receptor binding by F-18 and C-11 fatty acids | Nuclear medicine and biology |
Complexity: | 139 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 154.04300762 |
Formal Charge: | 0 |
Heavy Atom Count: | 11 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 154.04300762 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 37.3 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.6 |
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