Methyl DL-mandelate, Methyl DL-mandelate price, Methyl DL-mandelate 4358-87-6 manufacturer,Methyl DL-mandelate buy CAS NO.4358-87-6

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1. Introduction of Methyl DL-mandelate

The Methyl DL-mandelate, with its CAS NO 4358-87-6, is a kind of white to slightly yellow crystals, crystalline. It has synonyms of Mandelic acid, methyl ester,DL- (8CI);Benzeneacetic acid, alpha-hydroxy-, methyl ester;2-Hydroxy-2-phenylethanoic acid methyl ester;Methyl(RS)-a-hydroxybenzeneacetate;Methyl(hydroxy)(phenyl)acetate;Methyl2-hydroxy-2-phenylacetate;Methyl 2-hydroxy-2-phenylethanoate;Methyl mandelate;Methyl phenylglycolate Methyl a-hydroxyphenylacetate.
 

2. Properties of Methyl DL-mandelate

(1) XLogP3 1.2  (2) H-Bond Don1  (3) H-Bond Accept3
(4) Rotatable Bond Count 3  (5) Exact Mass 166.062994  (6) MonoIsotopic Mass 166.062994
(7) Topological Polar Surface Area 46.5  (8) Heavy Atom Count 12  (9) Complexity 150 
(10) Undefined Atom Stereocenter Count 1  (11) Covalently-Bonded Unit Count 1
(12) Feature 3D AcceptCount 2  (13) Feature 3D DonCount 1  (14) Feature 3D Ring Count 1
(15) Effective RotCount 3  (16) Conformer Sampling RMSD 0.6  (17) CID Conformer Count 7
 

3. Structure descriptors of Methyl DL-mandelate

IUPAC Name: methyl 2-hydroxy-2-phenylacetate

InChI: InChI=1S/C9H10O3/c1-12-9(11)8(10)7-5-3-2-4-6-7/h2-6,8,10H,1H3

InChIKey: ITATYELQCJRCCK-UHFFFAOYSA-N

Canonical SMILES : COC(=O)C(C1=CC=CC=C1)O