| CAS Number | 92545-95-4 |
| Catalog Number | AG0064FP(AGN-PC-04FNNX) |
| Chemical Name | 3-(3-chlorophenyl)-5-methylisoxazole-4-carboxylic acid |
| IUPAC Name | 3-(3-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylic acid |
| InChI | InChI=1S/C11H8ClNO3/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 | BYJATVZZRGMSPH-UHFFFAOYSA-N |
| MDL Number | MFCD07376075 |
| Molecular Formula | C11H8ClNO3 |
| Molecular Weight | 237.6391 |
| SMILES | CC1=C(C(O)=O)C(C2=CC(Cl)=CC=C2)=NO1 |
| Synonyms | 92545-95-4,
3-(3-CHLOROPHENYL)-5-METHYLISOXAZOLE-4-CARBOXYLIC ACID,
4-Isoxazolecarboxylic acid, 3-(3-chlorophenyl)-5-methyl-,
3-(3-Chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylic acid,
ACMC-20lw4u,
SCHEMBL1931107,
CTK3F8101,
DTXSID60640542,
BYJATVZZRGMSPH-UHFFFAOYSA-N,
MFCD07376075,
ZINC11627977,
AKOS013475920,
AS-38316,
Z2189171098,
3-(3-chloro-phenyl)-5-methyl-isoxazole-4-carboxylic acid,
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| Complexity | 274 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 237.019g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 237.639g/mol |
| Monoisotopic Mass | 237.019g/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
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Certificate of Analysis
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