| CAS Number | 171861-87-3 |
| Catalog Number | AG00AN5S(AGN-PC-01UUJD) |
| Chemical Name | 2-Methylbenzo[d]oxazole-4-carboxylic acid |
| IUPAC Name | 2-methyl-1,3-benzoxazole-4-carboxylic acid |
| InChI | InChI=1S/C9H7NO3/c1-5-10-8-6(9(11)12)3-2-4-7(8)13-5/h2-4H,1H3,(H,11,12) |
| InChI Key | MFROEIZTMRFRFV-UHFFFAOYSA-N |
| MDL Number | MFCD11890807 |
| Molecular Formula | C9H7NO3 |
| Molecular Weight | 177.1568 |
| SMILES | CC1OC2=C(C(C(O)=O)=CC=C2)N=1 |
| Synonyms | 171861-87-3,
2-methyl-1,3-benzoxazole-4-carboxylic acid,
2-methylbenzo[d]oxazole-4-carboxylic acid,
2-Methyl-benzooxazole-4-carboxylic acid,
4-Benzoxazolecarboxylic acid, 2-methyl-,
2-methylbenzoxazole-4-carboxylic acid,
SCHEMBL496431,
MFROEIZTMRFRFV-UHFFFAOYSA-N,
KS-00003H9C,
MFCD11890807,
ZINC33420267,
4-Benzoxazolecarboxylicacid,2-methyl-,
AKOS017530863,
2-methyl-benzoxazole-4-carboxylic acid,
AS-8131,
Z1945984231,
|
| Complexity | 219 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 177.043g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 177.159g/mol |
| Monoisotopic Mass | 177.043g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 63.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.7 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number