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| CAS No.: | 938-94-3 |
|---|---|
| Name: | 2-(4-Methylphenyl)propanoic acid |
| Article Data: | 61 |
| Molecular Structure: | |
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| Formula: | C10H12O2 |
| Molecular Weight: | 164.204 |
| Synonyms: | Hydratropicacid, p-methyl- (6CI,7CI,8CI);2-(4-Tolyl)propionic acid;2-p-Tolylpropionic acid;p-Methylhydratropic acid;α,4-Dimethylbenzeneacetic acid;α-(p-Tolyl)propionic acid;2-(p-Tolyl)propanoic acid; |
| EINECS: | 627-324-0 |
| Density: | 1.091 g/cm3 |
| Melting Point: | 37-42 °C(lit.) |
| Boiling Point: | 278 °C at 760 mmHg |
| Flash Point: | 175.2 °C |
| Appearance: | clear yellow liquid after melting |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 37.30000 |
| LogP: | 2.18310 |
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Specification
The Benzeneacetic acid, α,4-dimethyl-, with the CAS registry number 938-94-3, is also known as 2-p-Tolylpropionic acid. It belongs to the product categories of Aromatic Propionic Acids; Carboxylic Acids; Phenyls & Phenyl-Het. This chemical's molecular formula is C10H12O2 and formula weight is 164.20. What's more, its IUPAC name is 2-(4-methylphenyl)propanoic acid.
Physical properties of Benzeneacetic acid, α,4-dimethyl- are: (1)ACD/LogP: 2.31; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.22; (4)ACD/LogD (pH 7.4): -0.58; (5)ACD/BCF (pH 5.5): 2.7; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 34.55; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.535; (14)Molar Refractivity: 46.82 cm3; (15)Molar Volume: 150.4 cm3; (16)Surface Tension: 41.5 dyne/cm; (17)Density: 1.091 g/cm3; (18)Flash Point: 175.2 °C; (19)Enthalpy of Vaporization: 54.57 kJ/mol; (20)Boiling Point: 278 °C at 760 mmHg; (21)Vapour Pressure: 0.0021 mmHg at 25°C.
Uses of Benzeneacetic acid, α,4-dimethyl-: it can be used to produce (R)-2-(p-tolyl)-1-propanol at the temperature of 0 - 20 °C. It will need reagent BH3·SMe2 and solvent diethyl ether. It's a reaction of reduction. The yield is about 88%.
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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, you should rinse immediately with plenty of water and seek medical advice. Besides, you should wear suitable protective clothing.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=CC=C(C=C1)C(C)C(=O)O
(2)InChI: InChI=1S/C10H12O2/c1-7-3-5-9(6-4-7)8(2)10(11)12/h3-6,8H,1-2H3,(H,11,12)
(3)InChIKey: KDYOFXPLHVSIHS-UHFFFAOYSA-N