CAS No.21210-43-5,(S)-(+)-Methyl mandelate Suppliers

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Basic Information

Molecular Structure:
CAS No.:	21210-43-5
Name:	(S)-(+)-Methyl mandelate
Article Data:	193

Formula:	C₉H₁₀O₃
Molecular Weight:	166.177
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;
EINECS:	145-896-5
Density:	1.182 g/cm³
Melting Point:	56-58 °C
Boiling Point:	258.1 °C at 760 mmHg
Flash Point:	113.1 °C
Appearance:	white crystalline powder
Safety:	22-24/25
PSA:	46.53000
LogP:	0.89300

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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