| CAS Number | 446-74-2 |
| Catalog Number | AG00DKK2(AGN-PC-0RT5Z7) |
| Chemical Name | 2-(3-Fluorophenyl)-3-oxobutanenitrile |
| IUPAC Name | 2-(3-fluorophenyl)-3-oxobutanenitrile |
| InChI | InChI=1S/C10H8FNO/c1-7(13)10(6-12)8-3-2-4-9(11)5-8/h2-5,10H,1H3 |
| InChI Key | KAVLAUXPWNENII-UHFFFAOYSA-N |
| MDL Number | MFCD11208702 |
| Molecular Formula | C10H8FNO |
| Molecular Weight | 177.1750 |
| SMILES | CC(C(C1=CC(F)=CC=C1)C#N)=O |
| Synonyms | 2-(3-fluorophenyl)-3-oxobutanenitrile,
446-74-2,
1-(m-fluorophenyl)-1-cyanoacetone,
V6000,
C10H8FNO,
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| Complexity | 243 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 177.059g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 177.178g/mol |
| Monoisotopic Mass | 177.059g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 40.9A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.6 |
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Certificate of Analysis
Lot Number