| CAS Number | 1150464-24-6 |
| Catalog Number | AG01B8JA |
| Chemical Name | 3-Methyl-4-(trifluoromethyl)benzoyl chloride |
| IUPAC Name | 3-methyl-4-(trifluoromethyl)benzoyl chloride |
| InChI | InChI=1S/C9H6ClF3O/c1-5-4-6(8(10)14)2-3-7(5)9(11,12)13/h2-4H,1H3 |
| InChI Key | WWBCVACBMHIIID-UHFFFAOYSA-N |
| MDL Number | MFCD13185731 |
| Molecular Formula | C9H6ClF3O |
| Molecular Weight | 222.5915 |
| SMILES | CC1=C(C(F)(F)F)C=CC(C(Cl)=O)=C1 |
| Synonyms | 3-methyl-4-(trifluoromethyl)benzoyl chloride,
1150464-24-6,
SCHEMBL15385132,
ZINC149655552,
|
| Complexity | 227 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 222.006g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 222.591g/mol |
| Monoisotopic Mass | 222.006g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 17.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.7 |
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Certificate of Analysis
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