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(S)-(+)-Methyl mandelate

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Name

(S)-(+)-Methyl mandelate

EINECS 145-896-5
CAS No. 21210-43-5 Density 1.182 g/cm3
PSA 46.53000 LogP 0.89300
Solubility N/A Melting Point 56-58 °C
Formula C9H10O3 Boiling Point 258.1 °C at 760 mmHg
Molecular Weight 166.177 Flash Point 113.1 °C
Transport Information N/A Appearance white crystalline powder
Safety 22-24/25 Risk Codes N/A
Molecular Structure Molecular Structure of 21210-43-5 ((S)-(+)-Methyl mandelate) Hazard Symbols N/A
Synonyms

Benzeneaceticacid, a-hydroxy-, methyl ester, (S)-;Mandelic acid, methyl ester, (S)- (8CI);(+)-Mandelic acid methyl ester;(+)-Methyl mandelate;(S)-(+)-Mandelic acid methyl ester;(S)-Methyl mandelate;L-(+)-Mandelic acid methyl ester;Methyl(S)-2-hydroxy-2-phenylacetate;Methyl (S)-a-hydroxybenzeneacetate;Methyl L-mandelate;

Article Data 193

(S)-(+)-Methyl mandelate Specification

The IUPAC name of (S)-(+)-Methyl mandelate is methyl 2-hydroxy-2-phenylacetate. With the CAS registry number 21210-43-5, it is also named as (+)-Methyl (S)-alpha-hydroxyphenylacetate. The product's categories are Chiral Building Blocks; Esters (Chiral); Synthetic Organic Chemistry; Chiral Compound. Besides, it is white crystalline powder, which should be stored in tightly closed container in a cool, dry place at 2-8 °C. In addition, its molecular formula is C9H10O3 and molecular weight is 166.17. When you are using this chemical, please do not breathe dust. And you should avoid contact with skin and eyes.

The other characteristics of (S)-(+)-Methyl mandelate can be summarized as: (1)ACD/LogP: 0.90; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.9; (4)ACD/LogD (pH 7.4): 0.9; (5)ACD/BCF (pH 5.5): 2.85; (6)ACD/BCF (pH 7.4): 2.85; (7)ACD/KOC (pH 5.5): 73.61; (8)ACD/KOC (pH 7.4): 73.61; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.535; (14)Molar Refractivity: 43.74 cm3; (15)Molar Volume: 140.4 cm3; (16)Polarizability: 17.34×10-24cm3; (17)Surface Tension: 44.9 dyne/cm; (18)Density: 1.182 g/cm3; (19)Flash Point: 113.1 °C; (20)Melting Point: 56-58 °C; (21)Enthalpy of Vaporization: 52.38 kJ/mol; (22)Boiling Point: 258.1 °C at 760 mmHg; (23)Vapour Pressure: 0.00715 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(OC)[C@@H](O)c1ccccc1
(2)InChI: InChI=1/C9H10O3/c1-12-9(11)8(10)7-5-3-2-4-6-7/h2-6,8,10H,1H3/t8-/m0/s1
(3)InChIKey: ITATYELQCJRCCK-QMMMGPOBBP
(4)Std. InChI: InChI=1S/C9H10O3/c1-12-9(11)8(10)7-5-3-2-4-6-7/h2-6,8,10H,1H3/t8-/m0/s1
(5)Std. InChIKey: ITATYELQCJRCCK-QMMMGPOBSA-N

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