Benzeneacetic acid, 4-methyl-, ethyl ester
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Benzeneacetic acid, 4-methyl-, ethyl ester
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CAS No:
14062-19-2
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Formula:
C11H14O2
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Chemical Name:
Benzeneacetic acid, 4-methyl-, ethyl ester
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Synonyms:
Benzeneacetic acid,4-methyl-,ethyl ester;Acetic acid,p-tolyl-,ethyl ester;Ethyl p-tolylacetate;p-Tolylacetic acid ethyl ester;Ethyl (4-methylphenyl)acetate;Ethyl 4-methylbenzeneacetate;Ethyl α-(p-tolyl)acetate;NSC 46878;Ethyl 2-(p-tolyl)acetate;4-Methylbenzeneacetic acid ethyl ester
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CAS No:
Benzeneacetic acid, 4-methyl-, ethyl ester Basic Attributes
178.23
178.23
2045927
237-904-1
46878
DTXSID20161445
29163990
Characteristics
26.3
2.6
clear colorless to slightly yellow liquid
1.008 g/mL at 25 °C(lit.)
62-63
72-74 °C @ Press: 0.9 Torr
229 °F
n 20/D 1.496(lit.)
Safety Information
NONH for all modes of transport
3
36/37/38
26-36
Xi
Irritant
P261-P305 + P351 + P338
H315-H319-H335
|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 39 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Benzeneacetic acid, 4-methyl-, ethyl ester Use and Manufacturing
Toluene (100 ml), ethanol (9.20 g, 199.77 mmol) and p-tolylacetic acid (25 g, 166.48 mmol) was added into a 200-mi flask in this order at room temperature and then p-toluenesulfonic acid monohydrate (4.75 g, 24.97 mmol) was charged thereto. The solution was gently heated and subjected to reflux dehydration for 3 to 5 hours. After reflux dehydration, the solution was cooled to around room temperature, added with triethylamine (4.21 g, 41.62 mmol) at room temperature, stirred and then added with silica gel. After stirring for a while, the silica gel was filtered off. After the solvent of the filtrate was removed in vacuum distillation, ethyl p-tolylacetate (28.09 g, 95%) was isolated in distillation.
Computed Properties
Molecular Weight:178.23
XLogP3:2.6
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:4
Exact Mass:178.099379685
Monoisotopic Mass:178.099379685
Topological Polar Surface Area:26.3
Heavy Atom Count:13
Complexity:158
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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