| CAS Number | 1234844-87-1 |
| Catalog Number | AG00HHBB(AGN-PC-0WG3VH) |
| Chemical Name | Methyl 5-chloro-2,2-dimethyl-2,3-dihydrobenzofuran-7-carboxylate |
| IUPAC Name | methyl 5-chloro-2,2-dimethyl-3H-1-benzofuran-7-carboxylate |
| InChI | InChI=1S/C12H13ClO3/c1-12(2)6-7-4-8(13)5-9(10(7)16-12)11(14)15-3/h4-5H,6H2,1-3H3 |
| InChI Key | DMODIJOJLFQBKK-UHFFFAOYSA-N |
| MDL Number | MFCD22377174 |
| Molecular Formula | C12H13ClO3 |
| Molecular Weight | 240.6828 |
| SMILES | COC(=O)c1cc(Cl)cc2CC(C)(C)Oc12 |
| Synonyms | methyl 5-chloro-2,2-dimethyl-2,3-dihydrobenzofuran-7-carboxylate,
1234844-87-1,
SCHEMBL12035513,
DMODIJOJLFQBKK-UHFFFAOYSA-N,
methyl 5-chloro-2,2-dimethyl-3H-1-benzofuran-7-carboxylate,
MFCD22377174,
ZINC149766675,
CS-0038373,
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| Complexity | 290 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 240.055g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 240.683g/mol |
| Monoisotopic Mass | 240.055g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 35.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3 |
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Certificate of Analysis
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