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N,N'-(2,5-Dimethyl-1,4-phenylene)bis(3-oxobutyramide)

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Name

N,N'-(2,5-Dimethyl-1,4-phenylene)bis(3-oxobutyramide)

EINECS 246-141-3
CAS No. 24304-50-5 Density 1.225 g/cm3
PSA 92.34000 LogP 2.28460
Solubility N/A Melting Point 239-241 °C
Formula C16H20N2O4 Boiling Point 524.8 ºC at 760 mmHg
Molecular Weight 304.346 Flash Point 191.8 ºC
Transport Information N/A Appearance Off-white to brownish powder
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 24304-50-5 (N,N'-(2,5-Dimethyl-1,4-phenylene)bis(3-oxobutyramide)) Hazard Symbols N/A
Synonyms

Acetoacetamide,N,N'-(2,5-dimethyl-p-phenylene)bis- (6CI);2,5-Bis(acetoacetamido)-1,4-xylene;N,N'-(2,5-Dimethyl-1,4-phenylene)bis(acetoacetamide);N,N'-(2,5-Dimethyl-p-phenylene)bis(acetoacetamide);NSC 165884;

 

N,N'-(2,5-Dimethyl-1,4-phenylene)bis(3-oxobutyramide) Specification

The IUPAC name of N,N'-(2,5-Dimethyl-1,4-phenylene)bis(3-oxobutyramide) is N-[2,5-dimethyl-4-(3-oxobutanoylamino)phenyl]-3-oxobutanamide. With the CAS registry number 24304-50-5, it is also named as 2,5-Bis(acetoacetamido)-1,4-xylene. The product is off-white to brownish powder. Moreover, its molecular formula is C16H20N2O4 and its molecular weight is 304.34. 

The other characteristics of N,N'-(2,5-Dimethyl-1,4-phenylene)bis(3-oxobutyramide) can be summarized as: (1)EINECS: 246-141-3; (2)ACD/LogP: 0.00; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 0; (5)ACD/LogD (pH 7.4): 0; (6)ACD/BCF (pH 5.5): 1; (7)ACD/BCF (pH 7.4): 1; (8)ACD/KOC (pH 5.5): 23.78; (9)ACD/KOC (pH 7.4): 23.65; (10)H bond acceptors: 6; (11)H bond donors: 2; (12)Freely Rotating Bonds: 6; (13)Polar Surface Area: 74.76 Å2; (14)Index of Refraction: 1.583; (15)Molar Refractivity: 83.03 cm3; (16)Molar Volume: 248.4 cm3; (17)Polarizability: 32.91×10-24cm3; (18)Surface Tension: 49.6 dyne/cm; (19)Density: 1.225 g/cm3; (20)Flash Point: 191.8 °C; (21)Enthalpy of Vaporization: 79.88 kJ/mol; (22)Boiling Point: 524.8 °C at 760 mmHg; (23)Vapour Pressure: 4.16E-11 mmHg at 25 °C.

Uses of N,N'-(2,5-Dimethyl-1,4-phenylene)bis(3-oxobutyramide): this chemical is used as intermediate for the manufacture of organic pigments on the base of bisacetacetic acid Arylides. Moreover, it is use as intermediate in high performance pigment.

People can use the following data to convert to the molecule structure.
(1)SMILES:O=C(Nc1cc(c(cc1C)NC(=O)CC(=O)C)C)CC(=O)C
(2)InChI:InChI=1/C16H20N2O4/c1-9-5-14(18-16(22)8-12(4)20)10(2)6-13(9)17-15(21)7-11(3)19/h5-6H,7-8H2,1-4H3,(H,17,21)(H,18,22)
(3)InChIKey:NPISXGVUUHHCHZ-UHFFFAOYAL
(4)Std. InChI:InChI=1S/C16H20N2O4/c1-9-5-14(18-16(22)8-12(4)20)10(2)6-13(9)17-15(21)7-11(3)19/h5-6H,7-8H2,1-4H3,(H,17,21)(H,18,22)
(5)Std. InChIKey:NPISXGVUUHHCHZ-UHFFFAOYSA-N

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