CAS No.21608-06-0,N-ETHYL-N-METHOXYCARBONYLETHYL ANILINE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	21608-06-0
Name:	N-ETHYL-N-METHOXYCARBONYLETHYL ANILINE
Article Data:	4

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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Specification

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,