| CAS Number | 1096816-13-5 |
| Catalog Number | AG01AHKM |
| Chemical Name | Benzoic acid, 4-amino-3-(difluoromethoxy)-, methyl ester |
| IUPAC Name | methyl 4-amino-3-(difluoromethoxy)benzoate |
| InChI | InChI=1S/C9H9F2NO3/c1-14-8(13)5-2-3-6(12)7(4-5)15-9(10)11/h2-4,9H,12H2,1H3 |
| InChI Key | QHNAKUPIZUEQKK-UHFFFAOYSA-N |
| MDL Number | MFCD12168763 |
| Molecular Formula | C9H9F2NO3 |
| Molecular Weight | 217.1695 |
| SMILES | O(C(F)F)c1cc(C(=O)OC)ccc1N |
| Synonyms | methyl 4-amino-3-(difluoromethoxy)benzoate,
1096816-13-5,
Benzoicacid,4-amino-3-(difluoromethoxy)-,methylester,
SCHEMBL3988566,
QHNAKUPIZUEQKK-UHFFFAOYSA-N,
ZINC37289908,
AKOS008130490,
MCULE-3615827318,
NE15444,
EN300-75026,
Z1262691669,
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| Complexity | 225 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 217.055g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 217.172g/mol |
| Monoisotopic Mass | 217.055g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 61.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number