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CAS No.: | 14189-82-3 |
---|---|
Name: | 3-(N-Phenyl-N-methyl)aminoacrolein |
Article Data: | 10 |
Molecular Structure: | |
Formula: | C10H11NO |
Molecular Weight: | 161.203 |
Synonyms: | N-Methyl-N-phenyl-3-aminoacrolein;Acrolein,3-(N-methylanilino)- (6CI,7CI,8CI);3-(N-Methyl-N-phenylamino)acrolein;3-(N-Methylanilino)acrolein; |
EINECS: | 604-260-1 |
Density: | 1.064 g/cm3 |
Melting Point: | 166 °C (decomp) |
Boiling Point: | 255.6 °C at 760 mmHg |
Flash Point: | 92.1 °C |
PSA: | 20.31000 |
LogP: | 1.83540 |
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The systematic name of 3-(N-Phenyl-N-methyl)aminoacrolein is 3-(N-methylanilino)prop-2-enal. With the CAS registry number 14189-82-3, it is also named as 2-Propenal,3-(methylphenylamino)-. In addition, its molecular formula is C10H11NO and molecular weight is 161.20.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.16; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.16; (4)ACD/LogD (pH 7.4): 1.16; (5)ACD/BCF (pH 5.5): 4.5; (6)ACD/BCF (pH 7.4): 4.5; (7)ACD/KOC (pH 5.5): 102.17; (8)ACD/KOC (pH 7.4): 102.17; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 20.31 Å2; (13)Index of Refraction: 1.575; (14)Molar Refractivity: 50.07 cm3; (15)Molar Volume: 151.3 cm3; (16)Polarizability: 19.85×10-24cm3; (17)Surface Tension: 41.8 dyne/cm; (18)Density: 1.064 g/cm3; (19)Flash Point: 92.1 °C; (20)Enthalpy of Vaporization: 49.3 kJ/mol; (21)Boiling Point: 255.6 °C at 760 mmHg; (22)Vapour Pressure: 0.0162 mmHg at 25 °C.
Preparation of 3-(N-Phenyl-N-methyl)aminoacrolein: this chemical can be prepared by prop-2-yn-1-ol and N-methyl-aniline.
This reaction needs manganese dioxide and benzene at ambient temperature. The yield is 49 %.
Uses of 3-(N-Phenyl-N-methyl)aminoacrolein: this chemical is used as an intermediate of fluvastatin. Additionally, it can react with 2,4,5,7-tetranitrofluorene to get 9-[3-(N-methyl-N-phenylamino)-2-propenylidene]-2,4,5,7-tetranitrofluorene.
This reaction needs acetic anhydride at temperature of 60 °C for 1 hour. The yield is 96 %.
People can use the following data to convert to the molecule structure.
(1)SMILES: CN(C=CC=O)c1ccccc1
(2)InChI: InChI=1/C10H11NO/c1-11(8-5-9-12)10-6-3-2-4-7-10/h2-9H,1H3
(3)InChIKey: YLMOTKLYENPQLK-UHFFFAOYAJ
(4)Std. InChI: InChI=1S/C10H11NO/c1-11(8-5-9-12)10-6-3-2-4-7-10/h2-9H,1H3
(5)Std. InChIKey: YLMOTKLYENPQLK-UHFFFAOYSA-N