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CAS No.: | 90-27-7 |
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Name: | 2-Phenylbutyric acid |
Article Data: | 97 |
Molecular Structure: | |
Formula: | C10H12O2 |
Molecular Weight: | 164.204 |
Synonyms: | Butyricacid, 2-phenyl- (8CI);(RS)-2-Phenylbutanoic acid;2-Phenylbutanoic acid;a-Ethyl-a-toluic acid;a-Ethylbenzeneacetic acid;a-Ethylphenylacetic acid;a-Phenylbutyric acid; |
EINECS: | 201-982-5 |
Density: | 1.09 g/cm3 |
Melting Point: | 39-42 °C(lit.) |
Boiling Point: | 272.9 °C at 760 mmHg |
Flash Point: | 170.2 °C |
Solubility: | insoluble in water |
Appearance: | white to yellowish adhering crystal |
Hazard Symbols: | Xn |
Risk Codes: | 22-20/21/22 |
Safety: | 22-36 |
PSA: | 37.30000 |
LogP: | 2.26480 |
The 2-Phenylbutyric acid is an organic compound with the formula C10H12O2. The IUPAC name of this chemical is 2-phenylbutanoic acid. With the CAS registry number 90-27-7, it is also named as a-Ethylbenzeneacetic acid. The product's category is Organic acids. Besides, it is a white to yellowish adhering crystal, which should be stored in a closed and cool place. It is used for organic synthesis.
Physical properties about 2-Phenylbutyric acid are: (1)ACD/LogP: 2.38 ; (2)ACD/LogD (pH 5.5): 1.2; (3)ACD/LogD (pH 7.4): -0.59; (4)ACD/BCF (pH 5.5): 2.49; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 30.78; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 26.3 Å2; (12)Index of Refraction: 1.531; (13)Molar Refractivity: 46.63 cm3; (14)Molar Volume: 150.6 cm3; (15)Polarizability: 18.48×10-24cm3; (16)Surface Tension: 42.1 dyne/cm; (17)Density: 1.09 g/cm3; (18)Flash Point: 170.2 °C; (19)Enthalpy of Vaporization: 54.01 kJ/mol; (20)Boiling Point: 272.9 °C at 760 mmHg; (21)Vapour Pressure: 0.00288 mmHg at 25°C.
Preparation: this chemical can be prepared by diphenyl N-[2-phenyl-1-(1-pyrrolidinyl)butylidene]phosphoramidate. This reaction will need reagent potassium hydroxide and solvent ethane-1,2-diol. The reaction time is 6 hours by heating. The yield is about 91%.
Uses of 2-Phenylbutyric acid: it can be used to produce 2-phenyl-butyric acid ethyl ester by heating. It will need reagent conc. H2SO4 with reaction time of 5 hours. The yield is about 90%.
When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation, in contact with skin and if swallowed. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. When you are using it, wear suitable protective clothing and do not breathe dust.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)C(c1ccccc1)CC
(2)InChI: InChI=1/C10H12O2/c1-2-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,11,12)
(3)InChIKey: OFJWFSNDPCAWDK-UHFFFAOYAE
(4)Std. InChI: InChI=1S/C10H12O2/c1-2-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,11,12)
(5)Std. InChIKey: OFJWFSNDPCAWDK-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intraperitoneal | 1320mg/kg (1320mg/kg) | Farmaco, Edizione Scientifica. Vol. 13, Pg. 286, 1958. | |
mouse | LD50 | intravenous | 320mg/kg (320mg/kg) | U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#03832, | |
mouse | LD50 | oral | 1154mg/kg (1154mg/kg) | Bollettino Chimico Farmaceutico. Vol. 100, Pg. 143, 1961. | |
mouse | LD50 | subcutaneous | 800mg/kg (800mg/kg) | Archives Internationales de Pharmacodynamie et de Therapie. Vol. 116, Pg. 154, 1958. | |
mouse | LD50 | unreported | 1060mg/kg (1060mg/kg) | Farmaco, Edizione Scientifica. Vol. 16, Pg. 23, 1961. |