| CAS Number | 14504-07-5 |
| Catalog Number | AG001KIF(AGN-PC-00OP62) |
| Chemical Name | Benzoic acid, 2-(acetyloxy)-4-methyl- |
| IUPAC Name | 2-acetyloxy-4-methylbenzoic acid |
| InChI | InChI=1S/C10H10O4/c1-6-3-4-8(10(12)13)9(5-6)14-7(2)11/h3-5H,1-2H3,(H,12,13) |
| InChI Key | TYAIGNOSODVIHJ-UHFFFAOYSA-N |
| MDL Number | MFCD05664042 |
| Molecular Formula | C10H10O4 |
| Molecular Weight | 194.1840 |
| SMILES | O=C(O)C1=CC=C(C)C=C1OC(C)=O |
| Synonyms | 2-(acetyloxy)-4-methylbenzoic acid,
14504-07-5,
2-Acetoxy-4-methyl-benzoic Acid,
2-acetoxy-4-methylbenzoic acid,
4-Methyl-acetylsalicylic acid,
SCHEMBL1317441,
4-Methyl-2-acetoxybenzoic acid,
4-Methyl-2-acetoxy-benzoic acid,
TYAIGNOSODVIHJ-UHFFFAOYSA-N,
ZINC2548021,
AKOS005206803,
MCULE-5405998716,
NE17479,
RP25303,
Benzoic acid, 2-(acetyloxy)-4-methyl-,
I04-13578,
Z1413780423,
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| Complexity | 236 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 194.058g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 194.186g/mol |
| Monoisotopic Mass | 194.058g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 63.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.6 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number