| CAS Number | 1035261-79-0 |
| Catalog Number | AG00HA3C |
| Chemical Name | 4-(3-Fluorophenyl)oxane-4-carbonitrile |
| IUPAC Name | 4-(3-fluorophenyl)oxane-4-carbonitrile |
| InChI | InChI=1S/C12H12FNO/c13-11-3-1-2-10(8-11)12(9-14)4-6-15-7-5-12/h1-3,8H,4-7H2 |
| InChI Key | ISKQMVJXZOBQJH-UHFFFAOYSA-N |
| MDL Number | MFCD10694448 |
| Molecular Formula | C12H12FNO |
| Molecular Weight | 205.2282 |
| SMILES | FC1=CC(C2(C#N)CCOCC2)=CC=C1 |
| Synonyms | 1035261-79-0,
4-(3-Fluorophenyl)oxane-4-carbonitrile,
4-(3-Fluorophenyl)tetrahydro-2H-pyran-4-carbonitrile,
SCHEMBL625294,
ISKQMVJXZOBQJH-UHFFFAOYSA-N,
STL506541,
ZINC34940483,
AKOS000112543,
KS-7539,
Y5870,
4-(3-Fluorophenyl)-tetrahydro-2H-pyran-4-carbonitrile,
C12H12FNO,
|
| Complexity | 264 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 205.09g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 205.232g/mol |
| Monoisotopic Mass | 205.09g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 33A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.9 |
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Certificate of Analysis
Lot Number