| CAS Number | 954230-35-4 |
| Catalog Number | AG00J5DM(AGN-PC-0WC9XF) |
| Chemical Name | 3-(3-Bromophenyl)-5-methylisoxazole-4-carboxylic acid |
| IUPAC Name | 3-(3-bromophenyl)-5-methyl-1,2-oxazole-4-carboxylic acid |
| InChI | InChI=1S/C11H8BrNO3/c1-6-9(11(14)15)10(13-16-6)7-3-2-4-8(12)5-7/h2-5H,1H3,(H,14,15) |
| InChI Key | FHJAASOLBGVLKC-UHFFFAOYSA-N |
| MDL Number | MFCD07376117 |
| Molecular Formula | C11H8BrNO3 |
| Molecular Weight | 282.0901 |
| SMILES | CC1=C(C(O)=O)C(C2=CC(Br)=CC=C2)=NO1 |
| Synonyms | 954230-35-4,
3-(3-bromophenyl)-5-methylisoxazole-4-carboxylic acid,
3-(3-bromophenyl)-5-methyl-1,2-oxazole-4-carboxylic acid,
ALBB-019930,
MFCD07376117,
ZINC21780614,
AKOS000264751,
CCG-138926,
MCULE-6007755767,
NE37153,
Z1497158914,
4-isoxazolecarboxylic acid, 3-(3-bromophenyl)-5-methyl-,
|
| Complexity | 274 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 280.969g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 282.093g/mol |
| Monoisotopic Mass | 280.969g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 63.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number