| CAS Number | 882748-40-5 |
| Catalog Number | AG00IWW1(AGN-PC-0WB0GO) |
| Chemical Name | 3-(3-chloro-4-fluoroanilino)-1-(3-nitrophenyl)-1-propanone |
| IUPAC Name | 3-(3-chloro-4-fluoroanilino)-1-(3-nitrophenyl)propan-1-one |
| InChI | InChI=1S/C15H12ClFN2O3/c16-13-9-11(4-5-14(13)17)18-7-6-15(20)10-2-1-3-12(8-10)19(21)22/h1-5,8-9,18H,6-7H2 |
| InChI Key | TZMNYRURGBCIQM-UHFFFAOYSA-N |
| MDL Number | MFCD03932044 |
| Molecular Formula | C15H12ClFN2O3 |
| Molecular Weight | 322.7188 |
| SMILES | ClC1(=C(F)C=CC(=C1)NCCC(=O)C2(=CC([N+](=O)[O-])=CC=C2)) |
| Synonyms | 3-(3-chloro-4-fluoroanilino)-1-(3-nitrophenyl)-1-propanone,
882748-40-5,
3-[(3-chloro-4-fluorophenyl)amino]-1-(3-nitrophenyl)propan-1-one,
AC1MS36B,
ZINC2519794,
AKOS005108452,
JS-2309,
MCULE-7405090562,
KS-0000272D,
3-(3-chloro-4-fluoroanilino)-1-(3-nitrophenyl)propan-1-one,
CID3527945,
3-[(3-chloro-4-fluoro-phenyl)amino]-1-(3-nitrophenyl)propan-1-one,
|
| Complexity | 405 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 322.052g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 322.72g/mol |
| Monoisotopic Mass | 322.052g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 74.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number