| CAS Number | 1152567-67-3 |
| Catalog Number | AG019X65 |
| Chemical Name | 4-(2,4-Dichlorophenyl)oxane-4-carboxylic acid |
| IUPAC Name | 4-(2,4-dichlorophenyl)oxane-4-carboxylic acid |
| InChI | InChI=1S/C12H12Cl2O3/c13-8-1-2-9(10(14)7-8)12(11(15)16)3-5-17-6-4-12/h1-2,7H,3-6H2,(H,15,16) |
| InChI Key | XFQPNIVUNWVKAI-UHFFFAOYSA-N |
| MDL Number | MFCD10694225 |
| Molecular Formula | C12H12Cl2O3 |
| Molecular Weight | 275.1279 |
| SMILES | OC(C1(C2=C(Cl)C=C(Cl)C=C2)CCOCC1)=O |
| Synonyms | 4-(2,4-dichlorophenyl)oxane-4-carboxylic acid,
1152567-67-3,
AC1Q720Z,
CTK6G7907,
ZINC34940507,
AKOS005204041,
MCULE-5899142985,
NE60335,
NCGC00337128-01,
TX-013110,
EN300-54150,
AB01331105-02,
Z815264046,
|
| Complexity | 290 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 274.016g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 275.125g/mol |
| Monoisotopic Mass | 274.016g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 46.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number