Basic information
- Name:
Benzeneacetic acid, a-methyl-
- Superlist Name:
- DL-2-Phenylpropionic acid
- CAS No.:
492-37-5
- Molecular Structure:
- Formula:
- C9H10O2
- Molecular Weight:
- 150.18
- Deleted CAS:
- 2328-24-7
- Synonyms:
- Hydratropicacid (6CI,7CI,8CI);(RS)-2-Phenylpropanoic acid;Hydratropic acid;2-Phenylpropanoic acid;2-Phenylpropionic acid;NSC 245033;NSC 42872;dl-PPA;a-Methylbenzeneacetic acid;a-Methylphenylacetic acid;a-Phenylpropanoic acid;2328-24-7;
- EINECS:
- 207-752-0
- Density:
- 1.119 g/cm3
- Melting Point:
- 5 °C
- Boiling Point:
- 261 °C at 760 mmHg
- Flash Point:
- 154.3 °C
- Solubility:
- 10 g/L (20 °C) in water
- Appearance:
- clear pale yellow to yellow liquid
- Hazard Symbols:
Xi, 
C- Risk Codes:
- 36/37/38
- Safety Description:
- 26-36-37/39 Details
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Specification
The IUPAC name of this chemical is 2-phenylpropanoic acid. With the CAS registry number 492-37-5, it is also named as Hydratropic acid. The product's categories are Aliphatics; Carboxylic Acids; Organic Acids; Carboxylic Acids. It is clear pale yellow to yellow liquid which should be sealed in the container and stored in the ventilate and dry place.
The other characteristics of DL-2-Phenylpropionic acid can be summarized as: (1)ACD/LogP: 1.85; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.67; (4)ACD/LogD (pH 7.4): -1.12; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 15.85; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.538; (13)Molar Refractivity: 42 cm3; (14)Molar Volume: 134.1 cm3; (15)Polarizability: 16.65×10-24 cm3; (16)Surface Tension: 43.3 dyne/cm; (17)Enthalpy of Vaporization: 52.69 kJ/mol; (18)Vapour Pressure: 0.00601 mmHg at 25°C; (19)Rotatable Bond Count: 2; (20)Exact Mass: 150.06808; (21)MonoIsotopic Mass: 150.06808; (22)Topological Polar Surface Area: 37.3; (23)Heavy Atom Count: 11; (24)Complexity: 137.
Preparation of DL-2-Phenylpropionic acid: It can be obtaind by phenylacetic acid or benzyl cyanide. And it also can be produced by the hydrogenation of 2-phenyl-acrylic acid. This reaction needs reagents platinum black and glacial acetic acid.
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Uses of DL-2-Phenylpropionic acid: It is used as pharmaceutical intermediate. And it also can react with methanol to get 2-phenyl-propionic acid methyl ester. This reaction needs reagent CBr4 at temperature of 20 °C under UV-irradiation. The reaction time is 25 hours. The yield is 95%.
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When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection.
People can use the following data to convert to the molecule structure.
1. SMILES:O=C(O)C(c1ccccc1)C
2. InChI:InChI=1/C9H10O2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)
3. InChIKey:YPGCWEMNNLXISK-UHFFFAOYAY