| CAS Number | 712-95-8 |
| Catalog Number | AG00IC5H(AGN-PC-0NGKZ1) |
| Chemical Name | tert-Butyl 4-chlorobenzoate |
| IUPAC Name | tert-butyl 4-chlorobenzoate |
| InChI | InChI=1S/C11H13ClO2/c1-11(2,3)14-10(13)8-4-6-9(12)7-5-8/h4-7H,1-3H3 |
| InChI Key | UKKZHZNQIFTSJN-UHFFFAOYSA-N |
| MDL Number | MFCD19600031 |
| Molecular Formula | C11H13ClO2 |
| Molecular Weight | 212.6727 |
| SMILES | O=C(c1ccc(cc1)Cl)OC(C)(C)C |
| Synonyms | Tert-butyl 4-chlorobenzoate,
712-95-8,
Benzoic acid, 4-chloro-, 1,1-dimethylethyl ester,
t-butyl 4-chlorobenzoate,
SCHEMBL20390885,
CTK2H3853,
DTXSID80456768,
ZINC38298251,
AKOS013211631,
CID11142599,
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| Complexity | 200 |
| 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 | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 212.673g/mol |
| Monoisotopic Mass | 212.06g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 26.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.4 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
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