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Methyl 2-{[(2'-cyanobiphenyl-4-yl)methyl]amino}-3-nitrobenzoate

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Name

Methyl 2-{[(2'-cyanobiphenyl-4-yl)methyl]amino}-3-nitrobenzoate

EINECS N/A
CAS No. 139481-28-0 Density 1.339 g/cm3
PSA 107.94000 LogP 5.12838
Solubility N/A Melting Point N/A
Formula C22H17N3O4 Boiling Point 595.483 °C at 760 mmHg
Molecular Weight 387.395 Flash Point 313.937 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 139481-28-0 (BENZOIC ACID, 2-[[(2'-CYANO[1,1'-BIPHENYL]-4-YL)METHYL]AMINO]-3-NITRO-METHYL ESTER) Hazard Symbols N/A
Synonyms

Methyl2-[[(2'-cyanobiphenyl-4-yl)methyl]amino]-3-nitrobenzoate;

Article Data 4

Methyl 2-{[(2'-cyanobiphenyl-4-yl)methyl]amino}-3-nitrobenzoate Specification

This chemical is called Methyl 2-{[(2'-cyanobiphenyl-4-yl)methyl]amino}-3-nitrobenzoate, and its CAS registry number is 139481-28-0. With the molecular formula of C22H17N3O4, its molecular weight is 387.39.

Other characteristics of the Methyl 2-{[(2'-cyanobiphenyl-4-yl)methyl]amino}-3-nitrobenzoate can be summarised as followings: (1)ACD/LogP: 5.68; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6; (4)ACD/LogD (pH 7.4): 6; (5)ACD/BCF (pH 5.5): 11962; (6)ACD/BCF (pH 7.4): 11962; (7)ACD/KOC (pH 5.5): 28871; (8)ACD/KOC (pH 7.4): 28871; (9)#H bond acceptors: 7; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 107.94 Å2; (13)Index of Refraction: 1.655; (14)Molar Refractivity: 106.161 cm3; (15)Molar Volume: 289.37 cm3; (16)Polarizability: 42.085×10-24cm3; (17)Surface Tension: 66.515 dyne/cm; (18)Density: 1.339 g/cm3; (19)Flash Point: 313.937 °C; (20)Enthalpy of Vaporization: 88.738 kJ/mol; (21)Boiling Point: 595.483 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
1.SMILES: N#Cc1ccccc1c3ccc(CNc2c(cccc2N(=O)=O)C(=O)OC)cc3
2.InChI: InChI=1/C22H17N3O4/c1-29-22(26)19-7-4-8-20(25(27)28)21(19)24-14-15-9-11-16(12-10-15)18-6-3-2-5-17(18)13-23/h2-12,24H,14H2,1H3 3.InChIKey: ZIRAEAZVSCADHC-UHFFFAOYAL

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