| CAS Number | 1349744-88-2 |
| Catalog Number | AG00A0P1 |
| Chemical Name | 2-Chloro-5-methoxy-4-nitro-benzoic acid methyl ester |
| IUPAC Name | methyl 2-chloro-5-methoxy-4-nitrobenzoate |
| InChI | InChI=1S/C9H8ClNO5/c1-15-8-3-5(9(12)16-2)6(10)4-7(8)11(13)14/h3-4H,1-2H3 |
| InChI Key | VCVQUCAIJKTZQU-UHFFFAOYSA-N |
| MDL Number | MFCD28400734 |
| Molecular Formula | C9H8ClNO5 |
| Molecular Weight | 245.6165 |
| SMILES | COC(=O)c1cc(OC)c(cc1Cl)[N+](=O)[O-] |
| Synonyms | methyl 2-chloro-5-methoxy-4-nitrobenzoate,
1349744-88-2,
SCHEMBL2589956,
VCVQUCAIJKTZQU-UHFFFAOYSA-N,
CS-0077254,
2-Chloro-5-methoxy-4-nitro-benzoic acid methyl ester,
|
| Complexity | 280 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 245.009g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 245.615g/mol |
| Monoisotopic Mass | 245.009g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 81.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.2 |
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Certificate of Analysis
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