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| CAS No.: | 115016-95-0 |
|---|---|
| Name: | (S)-2-Hydroxy-4-phenylbutyric acid |
| Article Data: | 25 |
| Molecular Structure: | |
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| Formula: | C10H12O3 |
| Molecular Weight: | 180.203 |
| Synonyms: | Benzenebutanoicacid, a-hydroxy-, (S)-;(S)-2-Hydroxy-4-phenylbutanoic acid;(S)-2-Hydroxy-4-phenylbutyric acid;(S)-a-Hydroxybenzenebutanoate;L-4-Phenyl-a-hydroxybutyric acid; |
| Density: | 1.219 g/cm3 |
| Melting Point: | 110-112°C |
| Boiling Point: | 356.9 °C at 760 mmHg |
| Flash Point: | 183.9 °C |
| Appearance: | White solid |
| PSA: | 57.53000 |
| LogP: | 1.06470 |
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Specification
The (S)-2-Hydroxy-4-phenylbutyric acid with the CAS number 115016-95-0 is also called Benzenebutanoic acid, a-hydroxy-, (aS)-. Its molecular formula is C10H12O3. This chemical belongs to the following product categories: (1)Heterocyclic Compounds; (2)Aromatics Compounds; (3)Aromatics; (4)Chiral Reagents; (5)Intermediates. It is white solid.
The properties of the (S)-2-Hydroxy-4-phenylbutyric acid are: (1)ACD/LogP: 1.62; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.55; (4)ACD/LogD (pH 7.4): -1.96; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.23; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 35.53Å2; (13)Index of Refraction: 1.564; (14)Molar Refractivity: 48.12 cm3; (15)Molar Volume: 147.7 cm3; (16)Polarizability: 19.07×10-24cm3; (17)Surface Tension: 53.3 dyne/cm; (18)Enthalpy of Vaporization: 63.55 kJ/mol; (19)Vapour Pressure: 1.03×10-5 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)[C@@H](O)CCc1ccccc1
(2)InChI: InChI=1/C10H12O3/c11-9(10(12)13)7-6-8-4-2-1-3-5-8/h1-5,9,11H,6-7H2,(H,12,13)/t9-/m0/s1
(3)InChIKey: JNJCEALGCZSIGB-VIFPVBQEBT