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Name |
Benzeneacetic acid,2-methyl-, ethyl ester |
EINECS | 254-871-9 |
CAS No. | 40291-39-2 | Density | 1.018 g/cm3 |
PSA | 26.30000 | LogP | 2.10060 |
Solubility | N/A | Melting Point |
N/A |
Formula | C11H14O2 | Boiling Point | 224.5 °C at 760 mmHg |
Molecular Weight | 178.231 | Flash Point | 106.7 °C |
Transport Information | N/A | Appearance | clear colorless liquid |
Safety | 26-37/39 | Risk Codes | 36/37/38 |
Molecular Structure | Hazard Symbols | Xi | |
Synonyms |
Aceticacid, o-tolyl-, ethyl ester (7CI);Ethyl (2-methylphenyl)acetate;Ethyl2-methylbenzeneacetate;Ethyl o-tolylacetate;NSC 78459;o-Tolylacetic acidethyl ester;ethyl (2-methylphenyl)acetate;benzeneacetic acid, 2-methyl-, ethyl ester;Ethyl (2-methylphenyl)acetate; |
Article Data | 36 |
The Benzeneacetic acid,2-methyl-, ethyl ester, with the CAS registry number 40291-39-2 and EINECS registry number 254-871-9, has the systematic name of ethyl (2-methylphenyl)acetate. It is a kind of clear colorless liquid, and belongs to the following product categories: Aromatic Esters; C10 to C11; Carbonyl Compounds; Esters. And the molecular formula of this chemical is C11H14O2.
The physical properties of Benzeneacetic acid,2-methyl-, ethyl ester are as following: (1)ACD/LogP: 2.96; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.96; (4)ACD/LogD (pH 7.4): 2.96; (5)ACD/BCF (pH 5.5): 104.14; (6)ACD/BCF (pH 7.4): 104.14; (7)ACD/KOC (pH 5.5): 967.87; (8)ACD/KOC (pH 7.4): 967.87; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.502; (14)Molar Refractivity: 51.66 cm3; (15)Molar Volume: 175 cm3; (16)Polarizability: 20.48×10-24cm3; (17)Surface Tension: 35 dyne/cm; (18)Density: 1.018 g/cm3; (19)Flash Point: 106.7 °C; (20)Enthalpy of Vaporization: 46.1 kJ/mol; (21)Boiling Point: 224.5 °C at 760 mmHg; (22)Vapour Pressure: 0.0911 mmHg at 25°C.
Preparation of Benzeneacetic acid,2-methyl-, ethyl ester: This chemical can be prepared by ethanol and o-tolyl-acetic acid. The reaction will need reagent concd. HCl. The reaction time is 2 hours with heating, and the yield is about 80%.
Uses of Benzeneacetic acid,2-methyl-, ethyl ester: It can react with formic acid ethyl ester to produce 3-hydroxy-2-o-tolyl-acrylic acid ethyl ester. This reaction will need reagent NaH. The reaction time is 6 hours with ambient temperature, and the yield is about 92%.
You should be cautious while dealing with this chemical. It irritates eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable gloves and eye/face protection, and in case of contacting 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(OCC)Cc1ccccc1C
(2)InChI: InChI=1/C11H14O2/c1-3-13-11(12)8-10-7-5-4-6-9(10)2/h4-7H,3,8H2,1-2H3
(3)InChIKey: HTDQOYWJDUMNHX-UHFFFAOYAX