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| CAS No.: | 1009-67-2 |
|---|---|
| Name: | 2-Benzylpropionic acid |
| Molecular Structure: | |
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| Formula: | C10H12O2 |
| Molecular Weight: | 164.204 |
| Synonyms: | Hydrocinnamicacid, a-methyl- (7CI,8CI);(?à)-a-Methylbenzenepropanoic acid;2-Benzylpropionic acid;2-Methyl-3-phenylpropanoic acid;2-Methyl-3-phenylpropionic acid;NSC 243716;Propanoic acid, 2-(phenylmethyl)-;a-Methyldihydrocinnamic acid;a-Methylhydrocinnamic acid; |
| EINECS: | 201-982-5 |
| Density: | 1.09 g/cm3 |
| Melting Point: | 39-41 °C(lit.) |
| Boiling Point: | 272.9 °C at 760 mmHg |
| Flash Point: | 170.2 °C |
| Appearance: | white to light yellow crystalline powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 37.30000 |
| LogP: | 1.94980 |
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Specification
The 2-Benzylpropionic acid, with CAS registry number 1009-67-2, belongs to the following product categories: (1)C10; (2)Carbonyl Compounds; (3)Carboxylic Acids. It has the systematic name of 2-phenylbutanoic acid. This chemical is a kind of white to light yellow crystalline powder. And the chemical formula of this chemical is C10H12O2.
Physical properties of 2-Benzylpropionic acid: (1)ACD/LogP: 2.38; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.2; (4)ACD/LogD (pH 7.4): -0.59; (5)ACD/BCF (pH 5.5): 2.49; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 30.78; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.531; (14)Molar Refractivity: 46.63 cm3; (15)Molar Volume: 150.6 cm3; (16)Polarizability: 18.48×10-24cm3; (17)Surface Tension: 42.1 dyne/cm; (18)Density: 1.09 g/cm3; (19)Flash Point: 170.2 °C; (20)Enthalpy of Vaporization: 54.01 kJ/mol; (21)Boiling Point: 272.9 °C at 760 mmHg; (22)Vapour Pressure: 0.00288 mmHg at 25°C.
Preparation: this chemical can be prepared by 2-methyl-3-phenyl-acrylic acid. This reaction will need reagents diluted alcohol, sodium amalgam.
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Uses of 2-Benzylpropionic acid: it can be used to produce 2-methyl-indan-1-one. This reaction will need reagent concentrated sulfuric acid.
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When you are using this chemical, please be cautious about it as the following:
The 2-Benzylpropionic acid irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.
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