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