2-Fluorobenzoylacetonitrile - CAS 31915-26-1
Catalog: |
BB021098 |
Product Name: |
2-Fluorobenzoylacetonitrile |
CAS: |
31915-26-1 |
Synonyms: |
3-(2-fluorophenyl)-3-oxopropanenitrile; 3-(2-fluorophenyl)-3-oxopropanenitrile |
IUPAC Name: | 3-(2-fluorophenyl)-3-oxopropanenitrile |
Description: | 2-Fluorobenzoylacetonitrile (CAS# 31915-26-1) is a compound useful in organic synthesis. |
Molecular Weight: | 163.15 |
Molecular Formula: | C9H6FNO |
Canonical SMILES: | C1=CC=C(C(=C1)C(=O)CC#N)F |
InChI: | InChI=1S/C9H6FNO/c10-8-4-2-1-3-7(8)9(12)5-6-11/h1-4H,5H2 |
InChI Key: | WNDLOBWBYQHDQY-UHFFFAOYSA-N |
Boiling Point: | 265.3 °C at 760 mmHg |
Density: | 1.264 g/cm3 |
Appearance: | Solid |
MDL: | MFCD02260800 |
LogP: | 1.92208 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
US-2020024251-A1 | Compositions and methods comprising substituted 2-aminoimidazoles | 20170331 |
AU-2018209271-A1 | Adenosine A3 receptor modulators | 20170120 |
BR-112019012464-A2 | a3 adenosine receptor modulators | 20170120 |
EP-3581572-A1 | Adenosine a3 receptor modulators | 20170120 |
ES-2676535-A1 | ADENOSINE A3 RECEIVERS MODULATORS | 20170120 |
Complexity: | 218 |
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: | 1.6 |
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