| CAS Number | 34173-12-1 |
| Catalog Number | AG01C432 |
| Chemical Name | 2-(5-Bromo-1,2-benzoxazol-3-yl)acetic acid |
| IUPAC Name | 2-(5-bromo-1,2-benzoxazol-3-yl)acetic acid |
| InChI | InChI=1S/C9H6BrNO3/c10-5-1-2-8-6(3-5)7(11-14-8)4-9(12)13/h1-3H,4H2,(H,12,13) |
| InChI Key | FSNOYMWCNCRHEV-UHFFFAOYSA-N |
| MDL Number | MFCD10008491 |
| Molecular Formula | C9H6BrNO3 |
| Molecular Weight | 256.0528 |
| SMILES | BrC=1C=CC2=C(C(=NO2)CC(=O)O)C1 |
| Synonyms | 2-(5-bromo-1,2-benzoxazol-3-yl)acetic acid,
34173-12-1,
1,2-Benzisoxazole-3-acetic acid, 5-bromo-,
ZINC19946267,
AKOS022205884,
2-(5-bromobenzo[d]isoxazol-3-yl)acetic acid,
F1967-2395,
Z2379087787,
|
| Complexity | 236 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 254.953g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 256.055g/mol |
| Monoisotopic Mass | 254.953g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 63.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number