Product Name

  • Name

    2-[[(2'-Cyano[1,1'-biphenyl]-4-yl)methyl]amino]-3-nitro-benzoic acid ethyl ester

  • EINECS 603-952-0
  • CAS No. 136285-67-1
  • Density 1.314 g/cm3
  • Solubility
  • Melting Point
  • Formula C23H19N3O4
  • Boiling Point 602.887 °C at 760 mmHg
  • Molecular Weight 401.422
  • Flash Point 318.415 °C
  • Transport Information
  • Appearance white crystal powder
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 136285-67-1 (2-[[(2'-Cyano[1,1'-biphenyl]-4-yl)methyl]amino]-3-nitro-benzoic acid ethyl ester)
  • Hazard Symbols
  • Synonyms 2-[[(2'-Cyano[1,1'-biphenyl]-4-yl)methyl]amino]-3-nitro-benzoic acid ethyl ester;
  • PSA 107.94000
  • LogP 5.51848

Ethyl-2-[[(2'-cyanobiphenyl-4-yl)methyl]amino]-3-nitrobenzoate Specification

The Ethyl-2-[[(2'-cyanobiphenyl-4-yl)methyl]amino]-3-nitrobenzoate with the CAS number 136285-67-1 is also called Benzoic acid,2-[[(2'-cyano[1,1'-biphenyl]-4-yl)methyl]amino]-3-nitro-, ethyl ester. Its molecular formula is C23H19N3O4. The product category is API intermediates.

The properties of the Ethyl-2-[[(2'-cyanobiphenyl-4-yl)methyl]amino]-3-nitrobenzoate are: (1)ACD/LogP: 6.19; (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): 30312; (6)ACD/BCF (pH 7.4): 30312; (7)ACD/KOC (pH 5.5): 56172; (8)ACD/KOC (pH 7.4): 56172; (9)#H bond acceptors: 7; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 107.94 Å2; (13)Index of Refraction: 1.645; (14)Molar Refractivity: 110.792 cm3; (15)Molar Volume: 305.503 cm3; (16)Polarizability: 43.921×10-24cm3; (17)Surface Tension: 64.704 dyne/cm; (18)Enthalpy of Vaporization: 89.686 kJ/mol; (19)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)OCC)cc3
(2)InChI: InChI=1/C23H19N3O4/c1-2-30-23(27)20-8-5-9-21(26(28)29)22(20)25-15-16-10-12-17(13-11-16)19-7-4-3-6-18(19)14-24/h3-13,25H,2,15H2,1H3
(3)InChIKey: CHPMKOFPDCKNBG-UHFFFAOYAO

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