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CAS No.: | 21608-06-0 |
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Name: | N-ETHYL-N-METHOXYCARBONYLETHYL ANILINE |
Article Data: | 4 |
Molecular Structure: | |
Formula: | C12H17NO2 |
Molecular Weight: | 207.272 |
Synonyms: | N-Ethyl-N-2-methoxycarbonyl) ethylaniline; |
EINECS: | 244-471-2 |
Density: | 1.052 g/cm3 |
Boiling Point: | 304 °C at 760 mmHg |
Flash Point: | 112.7 °C |
PSA: | 29.54000 |
LogP: | 2.07600 |
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The beta-Alanine, N-ethyl-N-phenyl-,methyl ester, with the CAS registry number of 21608-06-0, is also known as N-Ethyl-N-2-methoxycarbonyl) ethylaniline. It belongs to the product category of Intermediates of Dyes and Pigments. Its EINECS registry number is 244-471-2. This chemical's molecular formula is C12H17NO2 and molecular weight is 207.27. What's more, its IUPAC name is Methyl 3-(N-ethylanilino)propanoate.
Physical properties about the beta-Alanine, N-ethyl-N-phenyl-,methyl ester are: (1)ACD/LogP: 2.82; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.28; (4)ACD/LogD (pH 7.4): 2.81; (5)ACD/BCF (pH 5.5): 23.87; (6)ACD/KOC (pH 5.5): 237.62; (7)ACD/KOC (pH 7.4): 789.82; (8)#H bond acceptors: 3; (9)#H bond donors: 0; (10)#Freely Rotating Bonds: 6; (11)Polar Surface Area: 29.54 Å2; (12)Index of Refraction: 1.53; (13)Molar Refractivity: 60.87 cm3; (14)Molar Volume: 196.9 cm3; (15)Surface Tension: 39.3 dyne/cm; (16)Density: 1.052 g/cm3; (17)Flash Point: 112.7 °C; (18)Enthalpy of Vaporization: 54.44 kJ/mol; (19)Boiling Point: 304 °C at 760 mmHg; (20)Vapour Pressure: 0.000897 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OC)CCN(c1ccccc1)CC
(2) InChI: InChI=1/C12H17NO2/c1-3-13(10-9-12(14)15-2)11-7-5-4-6-8-11/h4-8H,3,9-10H2,1-2H3
(3) InChIKey: AGKYCLGMYBHGSV-UHFFFAOYAT
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
cat | LD50 | oral | 2gm/kg (2000mg/kg) | National Technical Information Service. Vol. OTS0539601, | |
rat | LD50 | oral | 2450mg/kg (2450mg/kg) | National Technical Information Service. Vol. OTS0539601, |