| CAS Number | 1249068-66-3 |
| Catalog Number | AG01B667 |
| Chemical Name | 3-(3-fluoro-4-methoxyphenyl)propanenitrile |
| IUPAC Name | 3-(3-fluoro-4-methoxyphenyl)propanenitrile |
| InChI | InChI=1S/C10H10FNO/c1-13-10-5-4-8(3-2-6-12)7-9(10)11/h4-5,7H,2-3H2,1H3 |
| InChI Key | KPDMMCJTGMZNOK-UHFFFAOYSA-N |
| MDL Number | MFCD14654381 |
| Molecular Formula | C10H10FNO |
| Molecular Weight | 179.1909 |
| SMILES | COC1=C(F)C=C(CCC#N)C=C1 |
| Synonyms | 3-(3-fluoro-4-methoxyphenyl)propanenitrile,
1249068-66-3,
ZINC42406776,
AKOS010643843,
Z2526439838,
|
| Complexity | 198 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 179.075g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 179.194g/mol |
| Monoisotopic Mass | 179.075g/mol |
| Rotatable Bond Count | 3 |
| 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