| CAS Number | 1010413-52-1 |
| Catalog Number | AG019CQR(AGN-PC-0WBRZI) |
| Chemical Name | 3,6-Difluoro-2-methoxybenzonitrile |
| IUPAC Name | 3,6-difluoro-2-methoxybenzonitrile |
| InChI | InChI=1S/C8H5F2NO/c1-12-8-5(4-11)6(9)2-3-7(8)10/h2-3H,1H3 |
| InChI Key | JGLUUECGMAVKGG-UHFFFAOYSA-N |
| MDL Number | MFCD12546978 |
| Molecular Formula | C8H5F2NO |
| Molecular Weight | 169.1282 |
| SMILES | COC1=C(C#N)C(F)=CC=C1F |
| Synonyms | 3,6-DIFLUORO-2-METHOXYBENZONITRILE,
1010413-52-1,
3,6-difluoro-2-methyloxybenzonitrile,
SCHEMBL186103,
CTK7C6532,
JGLUUECGMAVKGG-UHFFFAOYSA-N,
3,6-Difluoro-2-methoxy-benzonitrile,
BBL101045,
STL554839,
ZINC38528621,
AKOS005256577,
TR-061770,
X-4183,
3,6-Difluoro-2-methoxybenzonitrile, AldrichCPR,
|
| Complexity | 201 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 169.034g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 169.131g/mol |
| Monoisotopic Mass | 169.034g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 33A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number