Product Name

  • Name

    4-NITROPHENYL CAPRYLATE

  • EINECS -0
  • CAS No. 1956-10-1
  • Article Data8
  • CAS DataBase
  • Density 1.115 g/cm3
  • Solubility
  • Melting Point
  • Formula C14H19NO4
  • Boiling Point 378.7 ºC at 760 mmHg
  • Molecular Weight 265.309
  • Flash Point 149.1 ºC
  • Transport Information
  • Appearance Liquid
  • Safety 36/37
  • Risk Codes 43
  • Molecular Structure Molecular Structure of 1956-10-1 (4-NITROPHENYL CAPRYLATE)
  • Hazard Symbols IrritantXi
  • Synonyms Octanoicacid, p-nitrophenyl ester (7CI,8CI);4-Nitrophenyl caprylate;4-Nitrophenyloctanoate;Caprylic acid p-nitrophenyl ester;NSC 122034;p-Nitrophenoloctanoate;p-Nitrophenyl caprylate;p-Nitrophenyl octanoate;
  • PSA 72.12000
  • LogP 4.38390

4-Nitrophenyl octanoate Specification

The Octanoic acid,4-nitrophenyl ester, with the CAS registry number 1956-10-1, is also known as p-Nitrophenyl octanoate. This chemical's molecular formula is C14H19NO4 and molecular weight is 265.30. What's more, its systematic name is 4-Nitrophenyl octanoate. The product should be sealed and stored at the temperature of 2-8 °C and it should be protected from oxidizers. It may cause sensitisation by skin contact. When using it, you need wear suitable protective clothing and gloves. 

Physical properties of Octanoic acid,4-nitrophenyl ester are: (1)ACD/LogP: 4.68; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.68; (4)ACD/LogD (pH 7.4): 4.68; (5)ACD/BCF (pH 5.5): 2115.22; (6)ACD/BCF (pH 7.4): 2115.22; (7)ACD/KOC (pH 5.5): 8353.85; (8)ACD/KOC (pH 7.4): 8353.85; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 72.12 Å2; (13)Index of Refraction: 1.516; (14)Molar Refractivity: 71.93 cm3; (15)Molar Volume: 237.9 cm3; (16)Polarizability: 28.51×10-24 cm3; (17)Surface Tension: 41.2 dyne/cm; (18)Density: 1.115 g/cm3; (19)Flash Point: 149.1 °C; (20)Enthalpy of Vaporization: 62.66 kJ/mol; (21)Boiling Point: 378.7 °C at 760 mmHg; (22)Vapour Pressure: 6.16E-06 mmHg at 25°C.

Preparation: this chemical can be prepared by octanoyl chloride and 4-nitro-phenol at the ambient temperature. This reaction will need solvent dioxane with the reaction time of 2 hours. The yield is about 71%.

Octanoic acid,4-nitrophenyl ester can be prepared by octanoyl chloride and 4-nitro-phenol at the ambient temperature

Uses of Octanoic acid,4-nitrophenyl ester: it can be used to produce p-aminomethyl octanoate. It will need reagent hydrogen and solvent ethanol. This reaction will also need catalyst platinum oxide and the yield is about 87%.

Octanoic acid,4-nitrophenyl ester can be used to produce p-aminomethyl octanoate

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCCCCCC(=O)OC1=CC=C(C=C1)[N+](=O)[O-]
(2)InChI: InChI=1S/C14H19NO4/c1-2-3-4-5-6-7-14(16)19-13-10-8-12(9-11-13)15(17)18/h8-11H,2-7H2,1H3
(3)InChIKey: GGIDEJQGAZSTES-UHFFFAOYSA-N

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