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121303-76-2

Basic Information
CAS No.: 121303-76-2
Name: ETHYL 3-METHYLAMINO-4,4,4-TRIFLUOROCROTONATE
Molecular Structure:
Molecular Structure of 121303-76-2 (ETHYL 3-METHYLAMINO-4,4,4-TRIFLUOROCROTONATE)
Formula: C7H10F3NO2
Molecular Weight: 197.15
Synonyms: 3-(Methylamino)-4,4,4-trifluorobut-2-enoicacid ethyl ester;3-Methylamino-4,4,4-trifluorocrotonic acid ethyl ester;Ethyl3-(methylamino)-4,4,4-trifluoro-2-butenoate;Ethyl3-methylamino-4,4,4-trifluorocrotonate;Ethyl4,4,4-trifluoro-3-(methylamino)but-2-enoate;Ethyl4,4,4-trifluoro-3-(methylamino)crotonate;
EINECS: -0
Density: 1.186 g/cm3
Boiling Point: 221.108 °C at 760 mmHg
Flash Point: 87.523 °C
Hazard Symbols: R36/37/38:Irritating to eyes, respiratory system and skin.;
Risk Codes: 36/37/38
Safety: 26-36
PSA: 38.33000
LogP: 1.60600
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Specification

The 2-Butenoic acid,4,4,4-trifluoro-3-(methylamino)-, ethyl ester, with the CAS registry number 121303-76-2, has the systematic name of ethyl (2Z)-4,4,4-trifluoro-3-(methylamino)but-2-enoate. And the molecular formula of the chemical is C7H10F3NO2.

The characteristics of 2-Butenoic acid,4,4,4-trifluoro-3-(methylamino)-, ethyl ester are as followings: (1)ACD/LogP: 3.23; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.23; (4)ACD/LogD (pH 7.4): 3.23; (5)ACD/BCF (pH 5.5): 167.98; (6)ACD/BCF (pH 7.4): 167.99; (7)ACD/KOC (pH 5.5): 1362.85; (8)ACD/KOC (pH 7.4): 1362.92; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 29.54 Å2; (13)Index of Refraction: 1.399; (14)Molar Refractivity: 40.2 cm3; (15)Molar Volume: 166.1 cm3; (16)Polarizability: 15.93×10-24cm3; (17)Surface Tension: 24.6 dyne/cm; (18)Density: 1.186 g/cm3; (19)Flash Point: 87.5 °C; (20)Enthalpy of Vaporization: 45.75 kJ/mol; (21)Boiling Point: 221.1 °C at 760 mmHg; (22)Vapour Pressure: 0.109 mmHg at 25°C. 

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: FC(F)(F)C(/NC)=C/C(=O)OCC
(2)InChI: InChI=1/C7H10F3NO2/c1-3-13-6(12)4-5(11-2)7(8,9)10/h4,11H,3H2,1-2H3/b5-4-
(3)InChIKey: NDCZMOSQVJGZCK-PLNGDYQABM