CAS No.139481-28-0,BENZOIC ACID, 2-[[(2'-CYANO[1,1'-BIPHENYL]-4-YL)METHYL]AMINO]-3-NITRO-METHYL ESTER Suppliers

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Basic Information

Molecular Structure:
CAS No.:	139481-28-0
Name:	BENZOIC ACID, 2-[[(2'-CYANO[1,1'-BIPHENYL]-4-YL)METHYL]AMINO]-3-NITRO-METHYL ESTER
Article Data:	4

Formula:	C₂₂H₁₇N₃O₄
Molecular Weight:	387.395
Synonyms:	Methyl2-[[(2'-cyanobiphenyl-4-yl)methyl]amino]-3-nitrobenzoate;
Density:	1.339 g/cm³
Boiling Point:	595.483 °C at 760 mmHg
Flash Point:	313.937 °C
PSA:	107.94000
LogP:	5.12838

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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