(R)-2-Chloromandelic Acid Ethyl Ester - CAS 421545-87-1
Catalog: |
BB062349 |
Product Name: |
(R)-2-Chloromandelic Acid Ethyl Ester |
CAS: |
421545-87-1 |
Synonyms: |
(αR)-2-Chloro-α-hydroxybenzeneacetic Acid Ethyl Ester |
IUPAC Name: | ethyl (2R)-2-(2-chlorophenyl)-2-hydroxyacetate |
Description: | (R)-2-Chloromandelic Acid Ethyl Ester is a reactant used in the preparation of (R,S)-Et 2-chloromandelate, an important intermediate for the synthesis of Clopidogrel. (R)-2-Chloromandelic Acid Ethyl Ester is used in the preparation of chiral alcohols. |
Molecular Weight: | 214.65 |
Molecular Formula: | C10H11ClO3 |
Canonical SMILES: | CCOC(=O)C(C1=CC=CC=C1Cl)O |
InChI: | InChI=1S/C10H11ClO3/c1-2-14-10(13)9(12)7-5-3-4-6-8(7)11/h3-6,9,12H,2H2,1H3/t9-/m1/s1 |
InChI Key: | RSTUSWAHELSQMB-SECBINFHSA-N |
Solubility: | Dichloromethane, Ethyl Acetate |
Appearance: | Colorless Oil |
References: | Wang, L. et al. Biores. Tech., 102, 7023 (2011); Wang, P. et al.; Biotech. Bioeng., 98, 30 (2007); Wang, P. et al. Enzy. Microbial. Tech., 39, 930 (2006). |
Complexity: | 196 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 1 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 214.0396719 |
Formal Charge: | 0 |
Heavy Atom Count: | 14 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 214.0396719 |
Rotatable Bond Count: | 4 |
Topological Polar Surface Area: | 46.5Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.2 |
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