| CAS Number | 160753-84-4 |
| Catalog Number | AG00ARZT(AGN-PC-0NKYTS) |
| Chemical Name | Methyl 3-acetyl-5-bromo-4-hydroxybenzoate |
| IUPAC Name | methyl 3-acetyl-5-bromo-4-hydroxybenzoate |
| InChI | InChI=1S/C10H9BrO4/c1-5(12)7-3-6(10(14)15-2)4-8(11)9(7)13/h3-4,13H,1-2H3 |
| InChI Key | RUCFCAIVBNFCSY-UHFFFAOYSA-N |
| MDL Number | MFCD22690183 |
| Molecular Formula | C10H9BrO4 |
| Molecular Weight | 273.0801 |
| SMILES | CC(=O)C1=C(C(=CC(=C1)C(=O)OC)Br)O |
| Synonyms | METHYL 3-ACETYL-5-BROMO-4-HYDROXYBENZOATE,
160753-84-4,
Benzoic acid, 3-acetyl-5-bromo-4-hydroxy-, methyl ester,
SCHEMBL1639428,
DTXSID50578587,
RUCFCAIVBNFCSY-UHFFFAOYSA-N,
MFCD22690183,
ZINC34746282,
|
| Complexity | 266 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 271.968g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 273.082g/mol |
| Monoisotopic Mass | 271.968g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 63.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number