| CAS Number | 568555-36-2 |
| Catalog Number | AG00ECOO(AGN-PC-0KGBIS) |
| Chemical Name | 4-(Chloromethyl)-6-isopropyl-7-methyl-2H-chromen-2-one |
| IUPAC Name | 4-(chloromethyl)-7-methyl-6-propan-2-ylchromen-2-one |
| InChI | InChI=1S/C14H15ClO2/c1-8(2)11-6-12-10(7-15)5-14(16)17-13(12)4-9(11)3/h4-6,8H,7H2,1-3H3 |
| InChI Key | WBFFLHSKRLXYHC-UHFFFAOYSA-N |
| MDL Number | MFCD03978447 |
| Molecular Formula | C14H15ClO2 |
| Molecular Weight | 250.7207 |
| SMILES | CC(C1=C(C)C=C2C(C(=CC(O2)=O)CCl)=C1)C |
| Synonyms | 4-Chloromethyl-6-isopropyl-7-methyl-chromen-2-one,
568555-36-2,
4-(chloromethyl)-7-methyl-6-(propan-2-yl)-2H-chromen-2-one,
4-(Chloromethyl)-6-isopropyl-7-methyl-2H-chromen-2-one,
CTK6H6459,
ZINC3316208,
AKOS001059868,
MCULE-1539185777,
NE12741,
EN300-05623,
J-515155,
4-Chloro-methyl-6-(propane-2-yl)-7-methyl-chromen-2-one,
AC1M6XC2,
AC1Q1OB8,
ZINC03316208,
CID2431954,
4-(chloromethyl)-7-methyl-6-propan-2-ylchromen-2-one,
|
| Complexity | 335 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 250.076057g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 250.72g/mol |
| Monoisotopic Mass | 250.076057g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 26.3Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number