| CAS Number | 1445995-74-3 |
| Catalog Number | AG00HX65(AGN-PC-0WQX2W) |
| Chemical Name | 5-Iodo-2-methoxy-3-(trifluoromethyl)benzonitrile |
| IUPAC Name | 5-iodo-2-methoxy-3-(trifluoromethyl)benzonitrile |
| InChI | InChI=1S/C9H5F3INO/c1-15-8-5(4-14)2-6(13)3-7(8)9(10,11)12/h2-3H,1H3 |
| InChI Key | METMOUVZRLQWPY-UHFFFAOYSA-N |
| MDL Number | MFCD25541890 |
| Molecular Formula | C9H5F3INO |
| Molecular Weight | 327.0418 |
| SMILES | COC1=C(C=C(I)C=C1C(F)(F)F)C#N |
| Synonyms | 5-Iodo-2-methoxy-3-(trifluoromethyl)benzonitrile,
1445995-74-3,
ZX-AP002449,
MFCD25541890,
ZINC95828966,
AKOS027439281,
PC49623,
PS-11248,
AS-813/43501774,
5-Iodo-2-methoxy-3-(trifluoromethyl)benzonitrile 97%,
|
| Complexity | 272 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 326.937g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 327.045g/mol |
| Monoisotopic Mass | 326.937g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 33A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number