| CAS Number | 1204296-48-9 |
| Catalog Number | AG01AGN7(AGN-PC-0WCO6M) |
| Chemical Name | 4-(2-cyclopropyl-2-oxoethoxy)benzoic acid |
| IUPAC Name | 4-(2-cyclopropyl-2-oxoethoxy)benzoic acid |
| InChI | InChI=1S/C12H12O4/c13-11(8-1-2-8)7-16-10-5-3-9(4-6-10)12(14)15/h3-6,8H,1-2,7H2,(H,14,15) |
| InChI Key | XIWULNQPHBRBCJ-UHFFFAOYSA-N |
| MDL Number | MFCD16631836 |
| Molecular Formula | C12H12O4 |
| Molecular Weight | 220.2213 |
| SMILES | OC(C1=CC=C(OCC(C2CC2)=O)C=C1)=O |
| Synonyms | 4-(2-cyclopropyl-2-oxoethoxy)benzoic acid,
1204296-48-9,
AC1Q73FY,
SBB081553,
ZINC38478297,
AKOS000276610,
MCULE-3212545010,
EN300-72313,
L-2575,
F2158-1119,
Z1270387224,
|
| Complexity | 275 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 220.074g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 220.224g/mol |
| Monoisotopic Mass | 220.074g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 63.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number