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CAS No.: | 515-30-0 |
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Name: | 2-(2-HYDROXYPHENYL)PROPIONIC ACID |
Article Data: | 87 |
Molecular Structure: | |
Formula: | C9H10O3 |
Molecular Weight: | 166.177 |
Synonyms: | Atrolacticacid (6CI);Mandelic acid, a-methyl- (7CI,8CI);(RS)-2-Phenyllactic acid;2-hydroxy-2-phenylpropanoic acid;2-Hydroxy-2-phenyl-2-methylacetic acid;2-Hydroxy-2-phenylpropanoic acid;2-Hydroxy-2-phenylpropionic acid;2-Phenyl-2-hydroxypropionic acid;2-Phenyllactic acid;Atrolactinic acid;DL-2-Phenyllactic acid;DL-Atrolactic acid;DL-a-Methylmandelic acid;DL-a-Phenyllactic acid;NSC 128998;NSC 401846;a-Hydroxy-2-phenylpropionic acid;a-Hydroxy-a-phenylpropionic acid;a-Methylmandelic acid; |
EINECS: | 208-196-1 |
Density: | 1.261 g/cm3 |
Melting Point: | 88 °C |
Boiling Point: | 327.2 °C at 760 mmHg |
Flash Point: | 165.9 °C |
Appearance: | white crystals |
Safety: | 22-24/25 |
PSA: | 124.29000 |
LogP: | 1.89310 |
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The Benzeneacetic acid, a-hydroxy-a-methyl-, with the CAS registry number 515-30-0 and EINECS registry number 208-196-1, has the systematic name of 2-hydroxy-2-phenylpropanoic acid. And the molecular formula of this chemical is C9H10O3. In addition, while dealing with this white crystals, you should not breathe dust and then try to avoid contacting with skin and eyes.
The physical properties of Benzeneacetic acid, a-hydroxy-a-methyl- are as following: (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 Benzeneacetic acid, a-hydroxy-a-methyl-: It can react with ethanol to produce 2-hydroxy-2-phenyl-propionic acid ethyl ester. This reaction will need reagent HCl (gas)with heating. And the yield is about 83%.
You can still convert the following datas into 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