4-Chloro-2-iodobenzeneacetic Acid Methyl Ester - CAS 936098-39-4
Catalog: |
BB062410 |
Product Name: |
4-Chloro-2-iodobenzeneacetic Acid Methyl Ester |
CAS: |
936098-39-4 |
Synonyms: |
Methyl 2-(4-Chloro-2-iodophenyl)acetate |
IUPAC Name: | methyl 2-(4-chloro-2-iodophenyl)acetate |
Description: | 4-Chloro-2-iodobenzeneacetic Acid Methyl Ester is an intermediate in the synthesis of aldosterone synthase inhibitors. |
Molecular Weight: | 310.52 |
Molecular Formula: | C9H8ClIO2 |
Canonical SMILES: | COC(=O)CC1=C(C=C(C=C1)Cl)I |
InChI: | InChI=1S/C9H8ClIO2/c1-13-9(12)4-6-2-3-7(10)5-8(6)11/h2-3,5H,4H2,1H3 |
InChI Key: | YGSOBJJPAHOBDR-UHFFFAOYSA-N |
Appearance: | Colourless Oil |
References: | Rostovskii, N., et al. Org. Lett., 4148 (2015). |
Complexity: | 187 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 309.92575 |
Formal Charge: | 0 |
Heavy Atom Count: | 13 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 309.92575 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 26.3Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3 |
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