| CAS Number | 882500-52-9 |
| Catalog Number | AG00IF0Q(AGN-PC-0OLKLS) |
| Chemical Name | Benzoic acid, 3-(1,1-dimethylethyl)-5-formyl-4-hydroxy- |
| IUPAC Name | 3-tert-butyl-5-formyl-4-hydroxybenzoic acid |
| InChI | InChI=1S/C12H14O4/c1-12(2,3)9-5-7(11(15)16)4-8(6-13)10(9)14/h4-6,14H,1-3H3,(H,15,16) |
| InChI Key | RCYOYAJXIRTEDK-UHFFFAOYSA-N |
| MDL Number | MFCD29088112 |
| Molecular Formula | C12H14O4 |
| Molecular Weight | 222.2372 |
| SMILES | C(C)(C)(C)c1c(O)c(C=O)cc(c1)C(=O)O |
| Synonyms | 3-(tert-Butyl)-5-formyl-4-hydroxybenzoic Acid,
882500-52-9,
MFCD29088112,
ZINC225609660,
CS-12043,
SY036238,
3-(t-Butyl)-5-formyl-4-hydroxybenzoic acid,
MFCD29088112 (95%),
Benzoic acid, 3-(1,1-dimethylethyl)-5-formyl-4-hydroxy-,
5-tert-butyl-3-(4-carboxylic acid)salicylaldehyde,
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| Complexity | 279 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 222.089g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 222.24g/mol |
| Monoisotopic Mass | 222.089g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 74.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.8 |
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Certificate of Analysis
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