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DL-3-Phenyllactic acid

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Name

DL-3-Phenyllactic acid

EINECS 212-580-4
CAS No. 828-01-3 Density 1.261 g/cm3
PSA 57.53000 LogP 0.67460
Solubility N/A Melting Point 95-98 °C
Formula C9H10O3 Boiling Point 327.2 °C at 760 mmHg
Molecular Weight 166.177 Flash Point 165.9 °C
Transport Information N/A Appearance Off-white crystalline powder
Safety 22-24/25 Risk Codes N/A
Molecular Structure Molecular Structure of 828-01-3 (DL-BETA-PHENYLLACTIC ACID) Hazard Symbols N/A
Synonyms

2-hydroxy-2-phenylpropanoic acid;Lactic acid, 3-phenyl-, DL-(8CI);Lactic acid, b-phenyl- (2CI);(RS)-3-Phenyllactic acid;2-Hydroxy-2-phenyl-2-methylacetic acid;2-Hydroxy-2-phenylpropans?ure;Acide 2-hydroxy-2-phénylpropano?que;2-Hydroxy-3-phenylpropanoic acid;2-Hydroxy-3-phenylpropionic acid;3-Phenyl-2-hydroxypropanoic acid;3-Phenyllactic acid;Ba 2653;DL-2-Hydroxy-3-phenylpropionic acid;DL-3-Phenyllactic acid;DL-b-Phenyllactic acid;NSC 2627;a-Hydroxy-b-phenylpropionicacid;a-Hydroxybenzenepropanoic acid;b-Phenyllactic acid;

Article Data 148

DL-3-Phenyllactic acid Specification

The Benzenepropanoic acid, α-hydroxy-, with the CAS registry number 828-01-3 and EINECS registry number 212-580-4, has the systematic name of 2-hydroxy-2-phenylpropanoic acid. It is a kind of off-white crystalline powder, and should be stored at 2-8°C. And the molecular formula of the chemical is C9H10O3. What's more, while dealing with this chemical, you should not breathe dust and then try to avoid contacting with skin and eyes.

The characteristics of Benzenepropanoic acid, α-hydroxy- are as followings: (1)ACD/LogP: 1.27; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.16; (4)ACD/LogD (pH 7.4): -2.38; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.568; (14)Molar Refractivity: 43.1 cm3; (15)Molar Volume: 131.7 cm3; (16)Polarizability: 17.08×10-24cm3; (17)Surface Tension: 52.1 dyne/cm; (18)Density: 1.261 g/cm3; (19)Flash Point: 165.9 °C; (20)Enthalpy of Vaporization: 60.12 kJ/mol; (21)Boiling Point: 327.2 °C at 760 mmHg; (22)Vapour Pressure: 8.3E-05 mmHg at 25°C.

Uses of Benzenepropanoic acid, α-hydroxy-: It can react with [1,4]dioxane-2,6-dione to produce 2-carboxymethoxyacetoxy-3-phenyl-propionic acid. This reaction will need reagent benzene. And the yield is about 80%.  

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)C(O)(c1ccccc1)C
(2)InChI: InChI=1/C9H10O3/c1-9(12,8(10)11)7-5-3-2-4-6-7/h2-6,12H,1H3,(H,10,11)
(3)InChIKey: NWCHELUCVWSRRS-UHFFFAOYAX

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