| CAS Number | 162401-65-2 |
| Catalog Number | AG00AE7B(AGN-PC-02IQR9) |
| Chemical Name | 3-(Difluoromethoxy)-4-methoxybenzoic Acid |
| IUPAC Name | 3-(difluoromethoxy)-4-methoxybenzoic acid |
| InChI | InChI=1S/C9H8F2O4/c1-14-6-3-2-5(8(12)13)4-7(6)15-9(10)11/h2-4,9H,1H3,(H,12,13) |
| InChI Key | DDERGTQRHJFPCR-UHFFFAOYSA-N |
| MDL Number | MFCD11193517 |
| Molecular Formula | C9H8F2O4 |
| Molecular Weight | 218.1542 |
| SMILES | COC1=C(OC(F)F)C=C(C(O)=O)C=C1 |
| Synonyms | 3-(difluoromethoxy)-4-methoxybenzoic acid,
162401-65-2,
3-difluoromethoxy-4-methoxybenzoic acid,
AC1Q46CX,
SCHEMBL3536547,
CTK7A7203,
ZINC20475445,
AKOS008118512,
MCULE-7357024449,
EN300-41793,
2-(difluoromethoxy)-5-methoxyaniline,
|
| Complexity | 222 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 218.039g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 218.156g/mol |
| Monoisotopic Mass | 218.039g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 55.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number