| CAS Number | 60772-72-7 |
| Catalog Number | AG01EWMQ(AGN-PC-0NKQJX) |
| Chemical Name | 5-(tert-butyl)-2-chlorobenzoic acid |
| IUPAC Name | 5-tert-butyl-2-chlorobenzoic acid |
| InChI | InChI=1S/C11H13ClO2/c1-11(2,3)7-4-5-9(12)8(6-7)10(13)14/h4-6H,1-3H3,(H,13,14) |
| InChI Key | AQGAOYCHKNUAJK-UHFFFAOYSA-N |
| MDL Number | MFCD08704666 |
| Molecular Formula | C11H13ClO2 |
| Molecular Weight | 212.6727 |
| SMILES | C1=CC(Cl)=C(C=C1C(C)(C)C)C(O)=O |
| Synonyms | 60772-72-7,
2-Chloro-5-tert-butylbenzoic acid,
5-tert-butyl-2-chlorobenzoic acid,
5-(tert-Butyl)-2-chlorobenzoic acid,
SCHEMBL11643392,
CTK2E9159,
DTXSID60577243,
ZINC34724140,
FT-0730693,
Benzoic acid, 2-chloro-5-(1,1-dimethylethyl)-,
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| Complexity | 220 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 212.06g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 212.673g/mol |
| Monoisotopic Mass | 212.06g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 37.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.5 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number