4-Fluorobenzoylacetonitrile - CAS 4640-67-9
Catalog: |
BB026127 |
Product Name: |
4-Fluorobenzoylacetonitrile |
CAS: |
4640-67-9 |
Synonyms: |
3-(4-fluorophenyl)-3-oxopropanenitrile |
IUPAC Name: | 3-(4-fluorophenyl)-3-oxopropanenitrile |
Description: | 4-Fluorobenzoylacetonitrile (CAS# 4640-67-9) is used as a reagent in the synthesis of Blonanserin (B595850); a 5-HT2 serotonin receptor and D2 dopamine receptor antagonist, used as an antipsychotic. 4-Fluorobenzoylacetonitrile is also used in the preparation of pyrazolopyrimidines as potential antimicrobial and antioxidant agents. |
Molecular Weight: | 163.15 |
Molecular Formula: | C9H6FNO |
Canonical SMILES: | C1=CC(=CC=C1C(=O)CC#N)F |
InChI: | InChI=1S/C9H6FNO/c10-8-3-1-7(2-4-8)9(12)5-6-11/h1-4H,5H2 |
InChI Key: | LOJBBLDAJBJVBZ-UHFFFAOYSA-N |
Boiling Point: | 311.9 ℃ at 760 mmHg |
Purity: | 97+ % |
Density: | 1.207 g/cm3 |
Appearance: | White to tan solid |
MDL: | MFCD00662062 |
LogP: | 1.92208 |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
CN-112812040-A | Amidine acylhydrazone compound and preparation method thereof | 20210106 |
CN-112876482-A | Polysubstituted heterocyclic derivative, preparation method and medical application thereof | 20201231 |
CN-112679381-A | Method for synthesizing beta-ketonitrile and derivative thereof | 20201207 |
CN-111233707-A | Synthesis and refining method of 4-fluorobenzoylacetonitrile | 20200427 |
CN-111233707-B | Synthesis and refining method of 4-fluorobenzoylacetonitrile | 20200427 |
PMID | Publication Date | Title | Journal |
15686911 | 20050215 | Syntheses and properties of the major hydroxy metabolites in humans of blonanserin AD-5423, a novel antipsychotic agent | Bioorganic & medicinal chemistry letters |
Complexity: | 210 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 163.043341977 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 163.043341977 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 40.9 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.1 |
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