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Benzenepropanoic acid, β-hydroxy-, (βR)-

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Benzenepropanoic acid, β-hydroxy-, (βR)-

EINECS -0
CAS No. 2768-42-5 Density 1.262 g/cm3
PSA 57.53000 LogP 1.19470
Solubility N/A Melting Point 116-119 °C
Formula C9H10O3 Boiling Point 329.4 °C at 760 mmHg
Molecular Weight 166.177 Flash Point 167.2 °C
Transport Information N/A Appearance colorless to white crystalline powder or needles
Safety 24/25 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 2768-42-5 ((R)-(+)-3-HYDROXY-3-PHENYLPROPIONIC ACID) Hazard Symbols IrritantXi
Synonyms

Benzenepropanoicacid, b-hydroxy-, (R)-;Hydrocinnamicacid, b-hydroxy-, (R)- (8CI);(3R)-3-Hydroxy-3-phenylpropanoic acid;(3R)-3-Hydroxy-3-phenylpropionic acid;(R)-3-Hydroxy-3-phenylpropionic acid;(R)-3-Hydroxybenzenepropanoic acid;D(+)-b-Phenylhydracrylic acid;(3R)-3-hydroxy-3-phenylpropanoic acid;

Article Data 44

Benzenepropanoic acid, β-hydroxy-, (βR)- Specification

The Benzenepropanoic acid, β-hydroxy-, (βR)-, with the CAS registry number 2768-42-5, has the systematic name of (3R)-3-hydroxy-3-phenylpropanoic acid. It is a kind of colorless to white crystalline powder or needles. And the molecular formula of the chemical is C9H10O3. What's more, it should be stored at 0-6°C. 

The characteristics of Benzenepropanoic acid, β-hydroxy-, (βR)- are as followings: (1)ACD/LogP: 0.29; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1.49; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 3; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 35.53 Å2; (11)Index of Refraction: 1.575; (12)Molar Refractivity: 43.53 cm3; (13)Molar Volume: 131.6 cm3; (14)Polarizability: 17.25×10-24cm3; (15)Surface Tension: 56.4 dyne/cm; (16)Density: 1.262 g/cm3; (17)Flash Point: 167.2 °C; (18)Enthalpy of Vaporization: 60.37 kJ/mol; (19)Boiling Point: 329.4 °C at 760 mmHg; (20)Vapour Pressure: 7.14E-05 mmHg at 25°C. 

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better avoid contact with skin and eyes.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)C[C@@H](O)c1ccccc1
(2)InChI: InChI=1/C9H10O3/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m1/s1
(3)InChIKey: AYOLELPCNDVZKZ-MRVPVSSYBO

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