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828-01-3

Basic Information
CAS No.: 828-01-3
Name: DL-BETA-PHENYLLACTIC ACID
Article Data: 148
Molecular Structure:
Molecular Structure of 828-01-3 (DL-BETA-PHENYLLACTIC ACID)
Formula: C9H10O3
Molecular Weight: 166.177
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;
EINECS: 212-580-4
Density: 1.261 g/cm3
Melting Point: 95-98 °C
Boiling Point: 327.2 °C at 760 mmHg
Flash Point: 165.9 °C
Appearance: Off-white crystalline powder
Safety: 22-24/25
PSA: 57.53000
LogP: 0.67460
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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