4- Fluoro- α- oxobenzeneacetic Acid - CAS 2251-76-5
Catalog: |
BB056126 |
Product Name: |
4- Fluoro- α- oxobenzeneacetic Acid |
CAS: |
2251-76-5 |
Synonyms: |
2-(4-fluorophenyl)-2-oxoacetic acid; (4-Fluorophenyl)glyoxylic acid; (4-fluoro-phenyl)-oxo-acetic acid; Benzeneacetic acid, 4-fluoro-a-oxo-; 4-Fluorophenyloxoacetic acid; 4-fluorophenyl glyoxylic acid; 4-fluorobenzoyl carboxylic acid |
IUPAC Name: | 2-(4-fluorophenyl)-2-oxoacetic acid |
Molecular Weight: | 168.12 |
Molecular Formula: | C8H5FO3 |
Canonical SMILES: | C1=CC(=CC=C1C(=O)C(=O)O)F |
InChI: | InChI=1S/C8H5FO3/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4H,(H,11,12) |
InChI Key: | YRGDGXWJSRZRAS-UHFFFAOYSA-N |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 |
Signal Word: | Warning |
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PMID | Publication Date | Title | Journal |
20931367 | 20110701 | The styrene metabolite, phenylglyoxylic acid, induces striatal-motor toxicity in the rat: influence of dose escalation/reduction over time | Neurotoxicity research |
14744948 | 20040201 | The metabolic disposition of aprepitant, a substance P receptor antagonist, in rats and dogs | Drug metabolism and disposition: the biological fate of chemicals |
Complexity: | 195 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 168.02227218 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 168.02227218 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 54.4Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.4 |
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