| CAS Number | 55233-05-1 |
| Catalog Number | AG00DA0I(AGN-PC-0N9KYT) |
| Chemical Name | tert-Butyl 2-chloro-5-nitrobenzoate |
| IUPAC Name | tert-butyl 2-chloro-5-nitrobenzoate |
| InChI | InChI=1S/C11H12ClNO4/c1-11(2,3)17-10(14)8-6-7(13(15)16)4-5-9(8)12/h4-6H,1-3H3 |
| InChI Key | UCERYJRYDLVOAD-UHFFFAOYSA-N |
| MDL Number | MFCD08703381 |
| Molecular Formula | C11H12ClNO4 |
| Molecular Weight | 257.6703 |
| SMILES | ClC1=C(C(=O)OC(C)(C)C)C=C(C=C1)[N+](=O)[O-] |
| Synonyms | 55233-05-1,
TERT-BUTYL 2-CHLORO-5-NITROBENZOATE,
t-butyl 2-chloro-5-nitrobenzoate,
tert-butyl 2-chloro-5-nitrobenzenecarboxylate,
SCHEMBL6759109,
CTK5A3252,
DTXSID20444104,
UCERYJRYDLVOAD-UHFFFAOYSA-N,
MFCD08703381,
AKOS013153342,
ZINC111677947,
DA-42104,
SC-59801,
FT-0768482,
2-Chloro-5-nitrobenzoic acid tert-butyl ester,
2-Chloro-5-nitro-benzoic acid tert-butyl ester,
Tert-butyl 2-chloro-5-nitro-benzoate,
CID10729867,
TERT-BUTYL2-CHLORO-5-NITROBENZOATE,
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| Complexity | 308 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 257.045g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 257.67g/mol |
| Monoisotopic Mass | 257.045g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 72.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.3 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
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