The Benzenepropanoic acid, α-hydroxy-, methyl ester, (αS)-, with the CAS registry number 13673-95-5, is also known as alpha-Hydroxybenzenepropanoic acid methyl ester. It belongs to the product category of Chiral. This chemical's molecular formula is C10H12O3 and formula weight is 180.2. What's more, its systematic name is called methyl (2S)-2-hydroxy-3-phenylpropanoate. This chemical is white to light yellow crystal powder.
Physical properties of Benzenepropanoic acid, α-hydroxy-, methyl ester, (αS)-: (1)ACD/LogP: 0.99; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.99; (4)ACD/LogD (pH 7.4): 0.99; (5)ACD/BCF (pH 5.5): 3.31; (6)ACD/BCF (pH 7.4): 3.31; (7)ACD/KOC (pH 5.5): 81.93; (8)ACD/KOC (pH 7.4): 81.93; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Index of Refraction: 1.529; (13)Molar Refractivity: 48.33 cm3; (14)Molar Volume: 156.6 cm3; (15)Surface Tension: 43.5 dyne/cm; (16)Density: 1.15 g/cm3; (17)Melting Point: 40-45 °C(lit.); (18)Flash Point: 120 °C; (19)Enthalpy of Vaporization: 55.47 kJ/mol; (20)Boiling Point: 286.1 °C at 760 mmHg; (21)Vapour Pressure: 0.00126 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)[C@@H](O)Cc1ccccc1
(2)InChI: InChI=1/C10H12O3/c1-13-10(12)9(11)7-8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3/t9-/m0/s1
(3)InChIKey: NMPPJJIBQQCOOI-VIFPVBQEBR
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