4-Chloro-5-fluoro-2-nitrobenzoic Acid Methyl Ester - CAS 1113049-81-2
Catalog: |
BB070088 |
Product Name: |
4-Chloro-5-fluoro-2-nitrobenzoic Acid Methyl Ester |
CAS: |
1113049-81-2 |
Synonyms: |
methyl 4-chloro-5-fluoro-2-nitrobenzoate; 4-Chloro-5-fluoro-2-nitrobenzoic Acid Methyl Ester; methyl4-chloro-5-fluoro-2-nitrobenzoate |
IUPAC Name: | methyl 4-chloro-5-fluoro-2-nitrobenzoate |
Description: | 4-Chloro-5-fluoro-2-nitrobenzoic Acid Methyl Ester is an intermediate in the synthesis of Albaconazole (H761395), an antifungal agent as neuroprotectant. |
Molecular Weight: | 233.58 |
Molecular Formula: | C8H5ClFNO4 |
Canonical SMILES: | COC(=O)C1=CC(=C(C=C1[N+](=O)[O-])Cl)F |
InChI: | InChI=1S/C8H5ClFNO4/c1-15-8(12)4-2-6(10)5(9)3-7(4)11(13)14/h2-3H,1H3 |
InChI Key: | YRNCZPUTFIMKNT-UHFFFAOYSA-N |
Solubility: | DCM, Ethyl Acetate, |
Appearance: | White Solid |
Complexity: | 270 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 232.9891135 |
Formal Charge: | 0 |
Heavy Atom Count: | 15 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 232.9891135 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 72.1Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.3 |
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